1-[4-[[5-[6-(methylamino)pyrazin-2-yl]-2-(4-morpholinoanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-1-piperidyl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI005341
- Name
- 1-[4-[[5-[6-(methylamino)pyrazin-2-yl]-2-(4-morpholinoanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-1-piperidyl]prop-2-en-1-one
- Molecular Formula
- C29H33N9O3
- Molecular Weight
- 555.2706359 g/mol
- Structure
-
- IUPAC Name
- 1-[4-[[5-[6-(methylamino)pyrazin-2-yl]-2-(4-morpholinoanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C29H33N9O3/c1-3-25(39)38-10-8-21(9-11-38)41-28-26-22(23-17-31-18-24(30-2)34-23)16-32-27(26)35-29(36-28)33-19-4-6-20(7-5-19)37-12-14-40-15-13-37/h3-7,16-18,21H,1,8-15H2,2H3,(H,30,34)(H2,32,33,35,36)
- InChI Key
- SCHZJSMNFSXTPZ-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N4CCOCC4)cc3)nc3[nH]cc(-c4cncc(NC)n4)c23)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
555.2706359 g/mol
Computed by RDKit
- logP
-
4.67
Computed by ALOGPS
- logS
-
-5.976
Computed by ALOGPS
- Heavy Atom Count
-
41
Computed by RDKit
- Ring Count
-
6
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
10
Computed by RDKit
- Hydrogen Bond Donor Count
-
3
Computed by RDKit
- Rotatable Bond Count
-
8
Computed by RDKit
- Topological Polar Surface Area
-
133.42 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.