1-[4-[[2-[4-(4-but-3-ynylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-1-piperidyl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI005353
- Name
- 1-[4-[[2-[4-(4-but-3-ynylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-1-piperidyl]prop-2-en-1-one
- Molecular Formula
- C33H38N10O2
- Molecular Weight
- 606.3179205 g/mol
- Structure
-
- IUPAC Name
- 1-[4-[[2-[4-(4-but-3-ynylpiperazin-1-yl)anilino]-5-[6-(methylamino)pyrazin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C33H38N10O2/c1-4-6-13-41-16-18-42(19-17-41)24-9-7-23(8-10-24)37-33-39-31-30(26(20-36-31)27-21-35-22-28(34-3)38-27)32(40-33)45-25-11-14-43(15-12-25)29(44)5-2/h1,5,7-10,20-22,25H,2,6,11-19H2,3H3,(H,34,38)(H2,36,37,39,40)
- InChI Key
- HDTAJYMSOFSQAY-UHFFFAOYSA-N
- Canonical SMILES
- C#CCCN1CCN(c2ccc(Nc3nc(OC4CCN(C(=O)C=C)CC4)c4c(-c5cncc(NC)n5)c[nH]c4n3)cc2)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
606.3179205 g/mol
Computed by RDKit
- logP
-
5.117
Computed by ALOGPS
- logS
-
-5.127
Computed by ALOGPS
- Heavy Atom Count
-
45
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
-
10
Computed by RDKit
- Topological Polar Surface Area
-
127.43 Å2
Computed by RDKit
3D Structure
targets
| Name | ID | Warhead | Reaction Mechanism | Target Site | Activity Type | Relation | Value | Unit | Experiment Method | Assay | Reference |
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selectivity
| Target | Activity Type | Relation | Value | Unit | 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.