1-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-1-piperidyl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI008129
- Name
- 1-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-1-piperidyl]prop-2-en-1-one
- Molecular Formula
- C27H33N7O4
- Molecular Weight
- 519.2594025 g/mol
- Structure
-
- IUPAC Name
- 1-[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C27H33N7O4/c1-4-24(36)34-11-8-20(9-12-34)38-26-21-7-10-28-25(21)30-27(31-26)29-22-6-5-19(17-23(22)37-3)33-15-13-32(14-16-33)18(2)35/h4-7,10,17,20H,1,8-9,11-16H2,2-3H3,(H2,28,29,30,31)
- InChI Key
- DIXONEWFVDHKPC-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)nc3[nH]ccc23)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
519.2594025 g/mol
Computed by RDKit
- logP
-
3.38
Computed by ALOGPS
- logS
-
-3.89
Computed by ALOGPS
- Heavy Atom Count
-
38
Computed by RDKit
- Ring Count
-
5
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
7
Computed by RDKit
- Topological Polar Surface Area
-
115.92 Å2
Computed by RDKit
3D Structure
targets
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bioactivity
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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.