3-cyclohexyl-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
- CI003380
- Name
- 3-cyclohexyl-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
- C31H42N8O3
- Molecular Weight
- 574.34 g/mol
- Structure
-
- IUPAC Name
- 3-cyclohexyl-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/C31H42N8O3/c1-4-28(40)37-13-12-25(21-37)39-29-22(20-38(31(39)41)23-8-6-5-7-9-23)19-32-30(34-29)33-26-11-10-24(18-27(26)42-3)36-16-14-35(2)15-17-36/h4,10-11,18-19,23,25H,1,5-9,12-17,20-21H2,2-3H3,(H,32,33,34)/t25-/m0/s1
- InChI Key
- KLXWCPIRHYKNRS-VWLOTQADSA-N
- Canonical SMILES
- C=CC(=O)N1CC[C@H](N2C(=O)N(C3CCCCC3)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)C1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
574.34 g/mol
Computed by RDKit
- logP
-
3.33
Computed by ALOGPS
- logS
-
-3.74
Computed by ALOGPS
- Heavy Atom Count
-
42
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 |
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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.