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

C36H39ClN6O3S — CID 146306092

IUPAC[3-[5-chloro-2-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1-(4-methylphenyl)sulfonylindol-6-yl]methanol
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(Nc4cc(CN5C[C@@H](C)N[C@@H](C)C5)cc(C5CC5)c4)ncc3Cl)c3ccc(CO)cc32)cc1
InChIInChI=1S/C36H39ClN6O3S/c1-22-4-9-30(10-5-22)47(45,46)43-20-32(31-11-6-25(21-44)14-34(31)43)35-33(37)16-38-36(41-35)40-29-13-26(12-28(15-29)27-7-8-27)19-42-17-23(2)39-24(3)18-42/h4-6,9-16,20,23-24,27,39,44H,7-8,17-19,21H2,1-3H3,(H,38,40,41)/t23-,24+
InChIKeyIUFSHQSJWMOYMD-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-(4-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-(4-methylphenyl)sulfonylindol-6-yl]methanol (PubChem CID 146306092) 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-(4-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-(4-methylphenyl)sulfonylindol-6-yl]methanol
PubChem CID146306092
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-(4-methylphenyl)sulfonylindol-6-yl]methanol
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(Nc4cc(CN5C[C@@H](C)N[C@@H](C)C5)cc(C5CC5)c4)ncc3Cl)c3ccc(CO)cc32)cc1
InChIInChI=1S/C36H39ClN6O3S/c1-22-4-9-30(10-5-22)47(45,46)43-20-32(31-11-6-25(21-44)14-34(31)43)35-33(37)16-38-36(41-35)40-29-13-26(12-28(15-29)27-7-8-27)19-42-17-23(2)39-24(3)18-42/h4-6,9-16,20,23-24,27,39,44H,7-8,17-19,21H2,1-3H3,(H,38,40,41)/t23-,24+
InChIKeyIUFSHQSJWMOYMD-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-(4-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-(4-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-(4-methylphenyl)sulfonylindol-6-yl]methanol (CID 146306092) is [3-[5-chloro-2-[3-cyclopropyl-5-[[(3S,5R)-3,5-dimethylpiperazin-1-yl]methyl]anilino]pyrimidin-4-yl]-1-(4-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-(4-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-(4-methylphenyl)sulfonylindol-6-yl]methanol is Cc1ccc(S(=O)(=O)n2cc(-c3nc(Nc4cc(CN5C[C@@H](C)N[C@@H](C)C5)cc(C5CC5)c4)ncc3Cl)c3ccc(CO)cc32)cc1.
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-(4-methylphenyl)sulfonylindol-6-yl]methanol?
The InChIKey is IUFSHQSJWMOYMD-PSWAGMNNSA-N. The full InChI is InChI=1S/C36H39ClN6O3S/c1-22-4-9-30(10-5-22)47(45,46)43-20-32(31-11-6-25(21-44)14-34(31)43)35-33(37)16-38-36(41-35)40-29-13-26(12-28(15-29)27-7-8-27)19-42-17-23(2)39-24(3)18-42/h4-6,9-16,20,23-24,27,39,44H,7-8,17-19,21H2,1-3H3,(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-(4-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-(4-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-(4-methylphenyl)sulfonylindol-6-yl]methanol is sourced from PubChem (CID 146306092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).