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    CAS 171887-04-0

    BUILDING BLOCK

    MARKET PLACE

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    2D Structure
    Also known as: 171887-04-0, N-(2-amino-4-chloro-6-(((1r,4s)-4-(hydroxymethyl)-cyclopent-2-en-1-yl)amino)pyrimidin-5-yl)formamide, (1r-cis)-n-[2-amino-4-chloro-6-[[4-(hydroxymethyl)-2-cyclopenten-1-yl]amino]-5-pyrimidinyl]-formamid, N-[2-amino-4-chloro-6-[[(1r,4s)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]pyrimidin-5-yl]formamide, (1s,4r)-4-[(2-amino-6-chloro-5-formamide-4-pyrimidinyl)amino]-2-cyclopentene-1-methanol, Schembl331086
    Molecular Formula
    C11H14ClN5O2
    Molecular Weight
    283.71  g/mol
    InChI Key
    OSFRHUVOPNVUGL-RQJHMYQMSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    N-[2-amino-4-chloro-6-[[(1R,4S)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]pyrimidin-5-yl]formamide
    2.1.2 InChI
    InChI=1S/C11H14ClN5O2/c12-9-8(14-5-19)10(17-11(13)16-9)15-7-2-1-6(3-7)4-18/h1-2,5-7,18H,3-4H2,(H,14,19)(H3,13,15,16,17)/t6-,7+/m1/s1
    2.1.3 InChI Key
    OSFRHUVOPNVUGL-RQJHMYQMSA-N
    2.1.4 Canonical SMILES
    C1C(C=CC1NC2=C(C(=NC(=N2)N)Cl)NC=O)CO
    2.1.5 Isomeric SMILES
    C1[C@@H](C=C[C@@H]1NC2=C(C(=NC(=N2)N)Cl)NC=O)CO
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 171887-04-0

    2. N-(2-amino-4-chloro-6-(((1r,4s)-4-(hydroxymethyl)-cyclopent-2-en-1-yl)amino)pyrimidin-5-yl)formamide

    3. (1r-cis)-n-[2-amino-4-chloro-6-[[4-(hydroxymethyl)-2-cyclopenten-1-yl]amino]-5-pyrimidinyl]-formamid

    4. N-[2-amino-4-chloro-6-[[(1r,4s)-4-(hydroxymethyl)cyclopent-2-en-1-yl]amino]pyrimidin-5-yl]formamide

    5. (1s,4r)-4-[(2-amino-6-chloro-5-formamide-4-pyrimidinyl)amino]-2-cyclopentene-1-methanol

    6. Schembl331086

    7. Zinc33963236

    8. Akos016010720

    9. Ac-27025

    10. (1 S,4r)-4-[(2-amino-6-chloro-5-formamido-4-pyrimidinyl)amino]-2-cyclopentene-1-methanol

    11. (1s 4r)-4-[(2-amino-6chloro-5-formamido-4-pyrimidinyl)amino]-2-cyclopentene-1-methanol

    12. (1s, 4r)-4[(-2-amino-6-chloro-5-formamido-4-pyrimidinyl)amino]-2-cyclopentene-1-methanol

    13. (1s,4r)-4-[(2-amino-6-chloro-5-formamido-4-pyrimidinyl)amino]-2- Cyclopentene-1-methanol

    14. (1s,4r)-4-[(2-amino-6-chloro-5-formamido-4-pyrimidinyl)amino]-2-cyclopentene-1-methanol

    15. (1s,4r)-4-[(2-amino-6chloro-5-formamido-4-pyrimidinyl)amino]-2-cyclopentene-1-methanol

    16. (1s,4r)-4-[(2amino-6-chloro-5-formamido-4-pyrimidinyl)amino]-2-cyclopentene-1-methanol

    17. (1r, 4 S)-1-[(2-amino-6-chloro-5-formamido-4-pyrimidinyl) Amino]-4-(hydroxymethyl)-2-cylopentene

    18. (1r,4s)-1-[(2-amino-6-chloro-5 Formamido-4-pyrimidinyl)amino]-4-(hydroxymethyl)-2-cyclopentene

    19. (1r,4s)-1-[(2-amino-6-chloro-5-formamido-4-pyrimidinyl)amino]-4-(hydroxymethyl)-2-cyclopentene

    2.3 Create Date
    2006-10-25
    3 Chemical and Physical Properties
    Molecular Weight 283.71 g/mol
    Molecular Formula C11H14ClN5O2
    XLogP30.5
    Hydrogen Bond Donor Count4
    Hydrogen Bond Acceptor Count6
    Rotatable Bond Count4
    Exact Mass283.0836024 g/mol
    Monoisotopic Mass283.0836024 g/mol
    Topological Polar Surface Area113 Ų
    Heavy Atom Count19
    Formal Charge0
    Complexity343
    Isotope Atom Count0
    Defined Atom Stereocenter Count2
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1