7-[4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
Inhibitor information
- CovInDB Inhibitor
- CI003376
- Name
- 7-[4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
- Molecular Formula
- C30H34N8O2
- Molecular Weight
- 538.28 g/mol
- Structure
-
- IUPAC Name
- 7-[4-(4-methylpiperazin-1-yl)anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
- InChI
- InChI=1S/C30H34N8O2/c1-3-27(39)36-14-13-26(21-36)38-28-22(20-37(30(38)40)25-7-5-4-6-8-25)19-31-29(33-28)32-23-9-11-24(12-10-23)35-17-15-34(2)16-18-35/h3-12,19,26H,1,13-18,20-21H2,2H3,(H,31,32,33)/t26-/m0/s1
- InChI Key
- PYBABMFTQNANEK-SANMLTNESA-N
- Canonical SMILES
- C=CC(=O)N1CC[C@H](N2C(=O)N(c3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc32)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
538.28 g/mol
Computed by RDKit
- logP
-
3.02
Computed by ALOGPS
- logS
-
-3.8
Computed by ALOGPS
- Heavy Atom Count
-
40
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
-
6
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.