3-isopropyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one

Inhibitor information

CovInDB Inhibitor
CI003381
Name
3-isopropyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
Molecular Formula
C28H38N8O3
Molecular Weight
534.31 g/mol
Structure
2D structure
  Warhead   Similar Compounds
IUPAC Name
3-isopropyl-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
InChI
InChI=1S/C28H38N8O3/c1-6-25(37)34-10-9-22(18-34)36-26-20(17-35(19(2)3)28(36)38)16-29-27(31-26)30-23-8-7-21(15-24(23)39-5)33-13-11-32(4)12-14-33/h6-8,15-16,19,22H,1,9-14,17-18H2,2-5H3,(H,29,30,31)/t22-/m0/s1
InChI Key
YQTYBOJYCJRMTF-QFIPXVFZSA-N
Canonical SMILES
C=CC(=O)N1CC[C@H](N2C(=O)N(C(C)C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)C1
Cocrystal structures
No cocrystal structures found for this inhibitor.


Calculated Properties

Molecular Weight

534.31 g/mol

Computed by RDKit

logP

2.72

Computed by ALOGPS

logS

-3.48

Computed by ALOGPS

Heavy Atom Count

39

Computed by RDKit

Ring Count

5

Computed by RDKit

Hydrogen Bond Acceptor Count

8

Computed by RDKit

Hydrogen Bond Donor Count

1

Computed by RDKit

Rotatable Bond Count

7

Computed by RDKit

Topological Polar Surface Area

97.38 Å2

Computed by RDKit



3D Structure

  Show Warhead


targets

Name ID Warhead Reaction Mechanism Target Site Activity Type Relation Value Unit Experiment Method Assay Reference


Similar compounds in Virtual Screening library

No similar compounds in the virtual screening library found for this inhibitor.



Similar Natural compounds

No similar natural compounds found for this inhibitor.