1-[4-[[5-[5-(methylamino)-3-pyridyl]-2-(4-morpholinoanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-1-piperidyl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI005350
- Name
- 1-[4-[[5-[5-(methylamino)-3-pyridyl]-2-(4-morpholinoanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-1-piperidyl]prop-2-en-1-one
- Molecular Formula
- C30H34N8O3
- Molecular Weight
- 554.2753869 g/mol
- Structure
-
- IUPAC Name
- 1-[4-[[5-[5-(methylamino)-3-pyridyl]-2-(4-morpholinoanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C30H34N8O3/c1-3-26(39)38-10-8-24(9-11-38)41-29-27-25(20-16-22(31-2)18-32-17-20)19-33-28(27)35-30(36-29)34-21-4-6-23(7-5-21)37-12-14-40-15-13-37/h3-7,16-19,24,31H,1,8-15H2,2H3,(H2,33,34,35,36)
- InChI Key
- GZTLWAMOEQCAJL-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCOCC4)cc3)nc3[nH]cc(-c4cncc(NC)c4)c23)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
554.2753869 g/mol
Computed by RDKit
- logP
-
4.499
Computed by ALOGPS
- logS
-
-4.545
Computed by ALOGPS
- Heavy Atom Count
-
41
Computed by RDKit
- Ring Count
-
6
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
9
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
120.53 Å2
Computed by RDKit
3D Structure
targets
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selectivity
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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.