7-[3-fluoro-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
- CI003371
- Name
- 7-[3-fluoro-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
- C30H33FN8O2
- Molecular Weight
- 556.27 g/mol
- Structure
-
- IUPAC Name
- 7-[3-fluoro-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/C30H33FN8O2/c1-3-27(40)37-12-11-24(20-37)39-28-21(19-38(30(39)41)23-7-5-4-6-8-23)18-32-29(34-28)33-22-9-10-26(25(31)17-22)36-15-13-35(2)14-16-36/h3-10,17-18,24H,1,11-16,19-20H2,2H3,(H,32,33,34)/t24-/m0/s1
- InChI Key
- KOEKPENHENCDPT-DEOSSOPVSA-N
- Canonical SMILES
- C=CC(=O)N1CC[C@H](N2C(=O)N(c3ccccc3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)c(F)c4)nc32)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
556.27 g/mol
Computed by RDKit
- logP
-
3.1
Computed by ALOGPS
- logS
-
-3.59
Computed by ALOGPS
- Heavy Atom Count
-
41
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.