N-[3-[[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
Inhibitor information
- CovInDB Inhibitor
- CI007166
- Name
- N-[3-[[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
- Molecular Formula
- C27H29N7O3
- Molecular Weight
- 499.2331878 g/mol
- Structure
-
- IUPAC Name
- N-[3-[[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
- InChI
- InChI=1S/C27H29N7O3/c1-4-24(35)29-18-6-5-7-20(16-18)37-26-21-10-11-28-25(21)31-27(32-26)30-19-8-9-22(23(17-19)36-3)34-14-12-33(2)13-15-34/h4-11,16-17H,1,12-15H2,2-3H3,(H,29,35)(H2,28,30,31,32)
- InChI Key
- AZKCFFWQXXUDOF-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c(OC)c3)nc3[nH]ccc23)c1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
499.2331878 g/mol
Computed by RDKit
- logP
-
3.86
Computed by ALOGPS
- logS
-
-4.24
Computed by ALOGPS
- Heavy Atom Count
-
37
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
107.64 Å2
Computed by RDKit
3D Structure
targets
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bioactivity
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ADMET
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Similar compounds in Virtual Screening library
Similar Natural compounds
No similar natural compounds found for this inhibitor.