1-[4-[[2-[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-1-piperidyl]prop-2-en-1-one
Inhibitor information
- CovInDB Inhibitor
- CI008125
- Name
- 1-[4-[[2-[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-1-piperidyl]prop-2-en-1-one
- Molecular Formula
- C26H35N7O3
- Molecular Weight
- 493.280138 g/mol
- Structure
-
- IUPAC Name
- 1-[4-[[2-[4-[2-(dimethylamino)ethyl-methyl-amino]-2-methoxy-anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]-1-piperidyl]prop-2-en-1-one
- InChI
- InChI=1S/C26H35N7O3/c1-6-23(34)33-13-10-19(11-14-33)36-25-20-9-12-27-24(20)29-26(30-25)28-21-8-7-18(17-22(21)35-5)32(4)16-15-31(2)3/h6-9,12,17,19H,1,10-11,13-16H2,2-5H3,(H2,27,28,29,30)
- InChI Key
- MLSAXWOQWBHGSP-UHFFFAOYSA-N
- Canonical SMILES
- C=CC(=O)N1CCC(Oc2nc(Nc3ccc(N(C)CCN(C)C)cc3OC)nc3[nH]ccc23)CC1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
493.280138 g/mol
Computed by RDKit
- logP
-
3.83
Computed by ALOGPS
- logS
-
-4.03
Computed by ALOGPS
- Heavy Atom Count
-
36
Computed by RDKit
- Ring Count
-
4
Computed by RDKit
- Hydrogen Bond Acceptor Count
-
8
Computed by RDKit
- Hydrogen Bond Donor Count
-
2
Computed by RDKit
- Rotatable Bond Count
-
10
Computed by RDKit
- Topological Polar Surface Area
-
98.85 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.