3-cyclopentyl-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
- CI003379
- Name
- 3-cyclopentyl-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
- C30H40N8O3
- Molecular Weight
- 560.32 g/mol
- Structure
-
- IUPAC Name
- 3-cyclopentyl-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/C30H40N8O3/c1-4-27(39)36-12-11-24(20-36)38-28-21(19-37(30(38)40)22-7-5-6-8-22)18-31-29(33-28)32-25-10-9-23(17-26(25)41-3)35-15-13-34(2)14-16-35/h4,9-10,17-18,22,24H,1,5-8,11-16,19-20H2,2-3H3,(H,31,32,33)/t24-/m0/s1
- InChI Key
- OREFCTWERPKHHA-DEOSSOPVSA-N
- Canonical SMILES
- C=CC(=O)N1CC[C@H](N2C(=O)N(C3CCCC3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
560.32 g/mol
Computed by RDKit
- logP
-
3.08
Computed by ALOGPS
- logS
-
-3.52
Computed by ALOGPS
- Heavy Atom Count
-
41
Computed by RDKit
- Ring Count
-
6
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.