N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide

CovInDB Inhibitor

CI003798

Name

N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide

Molecular Formula

C₃₀H₃₀F₃N₇O₃

Molecular Weight

593.24 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

N-[3-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-methyl-7-oxo-pyrido[2,3-d]pyrimidin-8-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide

InChI

InChI=1S/C30H30F3N7O3/c1-5-26(41)35-20-13-19(30(31,32)33)14-22(15-20)40-27(42)12-18(2)23-17-34-29(37-28(23)40)36-24-7-6-21(16-25(24)43-4)39-10-8-38(3)9-11-39/h5-7,12-17H,1,8-11H2,2-4H3,(H,35,41)(H,34,36,37)

InChI Key

SBQNECOKZYOWMS-UHFFFAOYSA-N

Canonical SMILES

C=CC(=O)Nc1cc(-n2c(=O)cc(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)cc(C(F)(F)F)c1

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

593.24 g/mol

Computed by RDKit

logP

4.36

Computed by ALOGPS

logS

-4.35

Computed by ALOGPS

Heavy Atom Count

43

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

9

Computed by RDKit

Hydrogen Bond Donor Count

2

Computed by RDKit

Rotatable Bond Count

7

Computed by RDKit

Topological Polar Surface Area

104.62 Ų

Computed by RDKit

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No similar natural compounds found for this inhibitor.