Zelnecirnon

Synopsis, Chemistry

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Also known as: Rpt193, Schembl21193871, Schembl21207415, Hy-148074, Cs-0610200

Molecular Formula

C₂₇H₃₄Cl₃N₅O₂

Molecular Weight

566.9 g/mol

InChI Key

ANPSFQZLPNWKHR-PRZTZBHNSA-N

1 2D Structure

Zelnecirnon

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-[(3R)-3-[1-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]azetidin-3-yl]piperidin-1-yl]-1-methylcyclobutane-1-carboxylic acid

2.1.2 InChI

InChI=1S/C27H34Cl3N5O2/c1-15(21-7-6-19(28)9-22(21)29)31-24-23(30)16(2)32-26(33-24)35-13-18(14-35)17-5-4-8-34(12-17)20-10-27(3,11-20)25(36)37/h6-7,9,15,17-18,20H,4-5,8,10-14H2,1-3H3,(H,36,37)(H,31,32,33)/t15-,17+,20?,27?/m1/s1

2.1.3 InChI Key

ANPSFQZLPNWKHR-PRZTZBHNSA-N

2.1.4 Canonical SMILES

CC1=C(C(=NC(=N1)N2CC(C2)C3CCCN(C3)C4CC(C4)(C)C(=O)O)NC(C)C5=C(C=C(C=C5)Cl)Cl)Cl

2.1.5 Isomeric SMILES

CC1=C(C(=NC(=N1)N2CC(C2)[C@H]3CCCN(C3)C4CC(C4)(C)C(=O)O)N[C@H](C)C5=C(C=C(C=C5)Cl)Cl)Cl

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. Rpt193

2. Schembl21193871

3. Schembl21207415

4. Hy-148074

5. Cs-0610200

2.3 Create Date

2019-11-02

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₃₄Cl₃N₅O₂
Molecular Weight	566.9 g/mol
XLogP3	4.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	7
Exact Mass	565.177808 g/mol
Monoisotopic Mass	565.177808 g/mol
Topological Polar Surface Area	81.6 Å²
Heavy Atom Count	37
Formal Charge	0
Complexity	811
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1