4-[[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-anilino]-5-chloro-pyrimidin-4-yl]amino]anilino]methyl]benzenesulfonyl fluoride
Inhibitor information
- CovInDB Inhibitor
- CI007213
- Name
- 4-[[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-anilino]-5-chloro-pyrimidin-4-yl]amino]anilino]methyl]benzenesulfonyl fluoride
- Molecular Formula
- C30H31ClFN7O4S
- Molecular Weight
- 639.1830794 g/mol
- Structure
-
- IUPAC Name
- 4-[[4-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxy-anilino]-5-chloro-pyrimidin-4-yl]amino]anilino]methyl]benzenesulfonyl fluoride
- InChI
- InChI=1S/C30H31ClFN7O4S/c1-20(40)38-13-15-39(16-14-38)24-9-12-27(28(17-24)43-2)36-30-34-19-26(31)29(37-30)35-23-7-5-22(6-8-23)33-18-21-3-10-25(11-4-21)44(32,41)42/h3-12,17,19,33H,13-16,18H2,1-2H3,(H2,34,35,36,37)
- InChI Key
- LMSBIEPRLPVMLY-UHFFFAOYSA-N
- Canonical SMILES
- COc1cc(N2CCN(C(C)=O)CC2)ccc1Nc1ncc(Cl)c(Nc2ccc(NCc3ccc(S(=O)(=O)F)cc3)cc2)n1
- Cocrystal structures
- No cocrystal structures found for this inhibitor.
Calculated Properties
- Molecular Weight
-
639.1830794 g/mol
Computed by RDKit
- logP
-
5.79
Computed by ALOGPS
- logS
-
-4.93
Computed by ALOGPS
- Heavy Atom Count
-
44
Computed by RDKit
- Ring Count
-
5
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
-
128.79 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
Similar Natural compounds
No similar natural compounds found for this inhibitor.