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

CovInDB Inhibitor

CI004092

Name

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

Molecular Formula

C₃₃H₃₉N₇O₃

Molecular Weight

581.31 g/mol

Structure

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SDF 2D SDF 3D

IUPAC Name

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

InChI

InChI=1S/C33H39N7O3/c1-8-29(41)35-23-16-22(33(3,4)5)17-25(18-23)40-30(42)15-21(2)26-20-34-32(37-31(26)40)36-27-10-9-24(19-28(27)43-7)39-13-11-38(6)12-14-39/h8-10,15-20H,1,11-14H2,2-7H3,(H,35,41)(H,34,36,37)

InChI Key

DUPITFFKOWXUEZ-UHFFFAOYSA-N

Canonical SMILES

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

Cocrystal structures

No cocrystal structures found for this inhibitor.

Molecular Weight

581.31 g/mol

Computed by RDKit

logP

4.59

Computed by ALOGPS

logS

-4.23

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.