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CAS 146464-91-7
PharmaCompass
  • Chemistry
CAS 146464-91-7
Also known as: 146464-91-7, Methyl 4-(2-((2,4-diaminopteridin-6-yl)methyl)-1-methoxy-1-oxopent-4-yn-2-yl)benzoate, Methyl 4-{2-[(2,4-diaminopteridin-6-yl)methyl]-1-methoxy-1-oxopent-4-yn-2-yl}benzoate, Schembl15055178, Dtxsid60447876, Cs-m1831
Molecular Formula
C21H20N6O4
Molecular Weight
420.429  g/mol
InChI Key
DDPOXTVFAFZLJO-UHFFFAOYSA-N

1 2D Structure

CAS 146464-91-7

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
methyl 4-[2-[(2,4-diaminopteridin-6-yl)methyl]-1-methoxy-1-oxopent-4-yn-2-yl]benzoate
2.1.2 InChI
InChI=1S/C21H20N6O4/c1-4-9-21(19(29)31-3,13-7-5-12(6-8-13)18(28)30-2)10-14-11-24-17-15(25-14)16(22)26-20(23)27-17/h1,5-8,11H,9-10H2,2-3H3,(H4,22,23,24,26,27)
2.1.3 InChI Key
DDPOXTVFAFZLJO-UHFFFAOYSA-N
2.1.4 Canonical SMILES
COC(=O)C1=CC=C(C=C1)C(CC#C)(CC2=CN=C3C(=N2)C(=NC(=N3)N)N)C(=O)OC
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 146464-91-7

2. Methyl 4-(2-((2,4-diaminopteridin-6-yl)methyl)-1-methoxy-1-oxopent-4-yn-2-yl)benzoate

3. Methyl 4-{2-[(2,4-diaminopteridin-6-yl)methyl]-1-methoxy-1-oxopent-4-yn-2-yl}benzoate

4. Schembl15055178

5. Dtxsid60447876

6. Cs-m1831

7. Qc-1531

8. 6-pteridinepropanoic Acid, 2,4-diamino-a-[4-(methoxycarbonyl)phenyl]-a-2-propynyl-, Methyl Ester

9. 6-pteridinepropanoic Acid, 2,4-diamino-alpha-[4-(methoxycarbonyl)phenyl]-alpha-2-propyn-1-yl-, Methyl Ester

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 420.429 g/mol
Molecular Formula C21H20N6O4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count8
Exact Mass420.155 g/mol
Monoisotopic Mass420.155 g/mol
Topological Polar Surface Area156 A^2
Heavy Atom Count31
Formal Charge0
Complexity703
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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