7-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
Inhibitor information
- CovInDB Inhibitor
- CI003374
- Name
- 7-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
- Molecular Formula
- C32H38N8O2
- Molecular Weight
- 566.31 g/mol
- Structure
-
- IUPAC Name
- 7-[4-[2-(4-methylpiperazin-1-yl)ethyl]anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
- InChI
- InChI=1S/C32H38N8O2/c1-3-29(41)38-16-14-28(23-38)40-30-25(22-39(32(40)42)27-7-5-4-6-8-27)21-33-31(35-30)34-26-11-9-24(10-12-26)13-15-37-19-17-36(2)18-20-37/h3-12,21,28H,1,13-20,22-23H2,2H3,(H,33,34,35)/t28-/m0/s1
- InChI Key
- NHCQCTRJCYFSFH-NDEPHWFRSA-N
- Canonical SMILES
- C=CC(=O)N1CC[C@H](N2C(=O)N(c3ccccc3)Cc3cnc(Nc4ccc(CCN5CCN(C)CC5)cc4)nc32)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
566.31 g/mol
Computed by RDKit
- logP
-
3.06
Computed by ALOGPS
- logS
-
-3.96
Computed by ALOGPS
- Heavy Atom Count
-
42
Computed by RDKit
- Ring Count
-
6
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
7
Computed by RDKit
- Hydrogen Bond Donor Count
-
1
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
88.15 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 |
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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.