[3-[5-chloro-2-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1-(2-methylphenyl)sulfonylindol-6-yl]methanol

C36H39ClN6O3S — CID 175114853

IUPAC[3-[5-chloro-2-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1-(2-methylphenyl)sulfonylindol-6-yl]methanol
SMILESCc1ccccc1S(=O)(=O)n1cc(-c2nc(Nc3cc(CN4C[C@@H](C)N[C@@H](C)C4)cc(C4CC4)c3)ncc2Cl)c2ccc(CO)cc21
InChIInChI=1S/C36H39ClN6O3S/c1-22-6-4-5-7-34(22)47(45,46)43-20-31(30-11-8-25(21-44)14-33(30)43)35-32(37)16-38-36(41-35)40-29-13-26(12-28(15-29)27-9-10-27)19-42-17-23(2)39-24(3)18-42/h4-8,11-16,20,23-24,27,39,44H,9-10,17-19,21H2,1-3H3,(H,38,40,41)/t23-,24+
InChIKeyNVKQBJDKSJRZPT-PSWAGMNNSA-N
MW671.27 g/mol
LogP6.59
Rot. Bonds9

About [3-[5-chloro-2-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1-(2-methylphenyl)sulfonylindol-6-yl]methanol

[3-[5-chloro-2-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1-(2-methylphenyl)sulfonylindol-6-yl]methanol (PubChem CID 175114853) has the molecular formula C36H39ClN6O3S and a molecular weight of 671.27 g/mol. Its IUPAC name is [3-[5-chloro-2-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1-(2-methylphenyl)sulfonylindol-6-yl]methanol.

Molecular Properties

Compound Name[3-[5-chloro-2-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1-(2-methylphenyl)sulfonylindol-6-yl]methanol
PubChem CID175114853
Molecular FormulaC36H39ClN6O3S
Molecular Weight671.27 g/mol
Exact Mass670.25
IUPAC Name[3-[5-chloro-2-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1-(2-methylphenyl)sulfonylindol-6-yl]methanol
SMILESCc1ccccc1S(=O)(=O)n1cc(-c2nc(Nc3cc(CN4C[C@@H](C)N[C@@H](C)C4)cc(C4CC4)c3)ncc2Cl)c2ccc(CO)cc21
InChIInChI=1S/C36H39ClN6O3S/c1-22-6-4-5-7-34(22)47(45,46)43-20-31(30-11-8-25(21-44)14-33(30)43)35-32(37)16-38-36(41-35)40-29-13-26(12-28(15-29)27-9-10-27)19-42-17-23(2)39-24(3)18-42/h4-8,11-16,20,23-24,27,39,44H,9-10,17-19,21H2,1-3H3,(H,38,40,41)/t23-,24+
InChIKeyNVKQBJDKSJRZPT-PSWAGMNNSA-N
XLogP6.59
TPSA112.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.27
LogP ≤ 56.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze [3-[5-chloro-2-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1-(2-methylphenyl)sulfonylindol-6-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[5-chloro-2-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1-(2-methylphenyl)sulfonylindol-6-yl]methanol?
The IUPAC name of [3-[5-chloro-2-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1-(2-methylphenyl)sulfonylindol-6-yl]methanol (CID 175114853) is [3-[5-chloro-2-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1-(2-methylphenyl)sulfonylindol-6-yl]methanol.
What is the SMILES notation for [3-[5-chloro-2-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1-(2-methylphenyl)sulfonylindol-6-yl]methanol?
The canonical SMILES for [3-[5-chloro-2-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1-(2-methylphenyl)sulfonylindol-6-yl]methanol is Cc1ccccc1S(=O)(=O)n1cc(-c2nc(Nc3cc(CN4C[C@@H](C)N[C@@H](C)C4)cc(C4CC4)c3)ncc2Cl)c2ccc(CO)cc21.
What is the InChIKey of [3-[5-chloro-2-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1-(2-methylphenyl)sulfonylindol-6-yl]methanol?
The InChIKey is NVKQBJDKSJRZPT-PSWAGMNNSA-N. The full InChI is InChI=1S/C36H39ClN6O3S/c1-22-6-4-5-7-34(22)47(45,46)43-20-31(30-11-8-25(21-44)14-33(30)43)35-32(37)16-38-36(41-35)40-29-13-26(12-28(15-29)27-9-10-27)19-42-17-23(2)39-24(3)18-42/h4-8,11-16,20,23-24,27,39,44H,9-10,17-19,21H2,1-3H3,(H,38,40,41)/t23-,24+.
What are the key properties of [3-[5-chloro-2-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1-(2-methylphenyl)sulfonylindol-6-yl]methanol?
[3-[5-chloro-2-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1-(2-methylphenyl)sulfonylindol-6-yl]methanol has a molecular weight of 671.27 g/mol, XLogP of 6.59, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-chloro-2-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1-(2-methylphenyl)sulfonylindol-6-yl]methanol is sourced from PubChem (CID 175114853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).