7-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
Inhibitor information
- CovInDB Inhibitor
- CI003369
- Name
- 7-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
- Molecular Formula
- C31H33F3N8O2
- Molecular Weight
- 606.27 g/mol
- Structure
-
- IUPAC Name
- 7-[4-(4-methylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-3-phenyl-1-[(3S)-1-prop-2-enoylpyrrolidin-3-yl]-4H-pyrimido[4,5-d]pyrimidin-2-one
- InChI
- InChI=1S/C31H33F3N8O2/c1-3-27(43)40-12-11-24(20-40)42-28-21(19-41(30(42)44)23-7-5-4-6-8-23)18-35-29(37-28)36-22-9-10-26(25(17-22)31(32,33)34)39-15-13-38(2)14-16-39/h3-10,17-18,24H,1,11-16,19-20H2,2H3,(H,35,36,37)/t24-/m0/s1
- InChI Key
- DJRPCPJWIBWMJV-DEOSSOPVSA-N
- Canonical SMILES
- C=CC(=O)N1CC[C@H](N2C(=O)N(c3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(C(F)(F)F)c4)nc32)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
606.27 g/mol
Computed by RDKit
- logP
-
3.78
Computed by ALOGPS
- logS
-
-3.75
Computed by ALOGPS
- Heavy Atom Count
-
44
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.