[4-[[4-[methyl-[1-methyl-2-(1-phenylethylamino)benzimidazol-5-yl]amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide;hydrochloride

C28H31ClN8O2S — CID 10175226

IUPAC[4-[[4-[methyl-[1-methyl-2-(1-phenylethylamino)benzimidazol-5-yl]amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide;hydrochloride
SMILESCC(Nc1nc2cc(N(C)c3ccnc(Nc4ccc(CS(N)(=O)=O)cc4)n3)ccc2n1C)c1ccccc1.Cl
InChIInChI=1S/C28H30N8O2S.ClH/c1-19(21-7-5-4-6-8-21)31-28-33-24-17-23(13-14-25(24)36(28)3)35(2)26-15-16-30-27(34-26)32-22-11-9-20(10-12-22)18-39(29,37)38;/h4-17,19H,18H2,1-3H3,(H,31,33)(H2,29,37,38)(H,30,32,34);1H
InChIKeyFMZROCCPGXCMJP-UHFFFAOYSA-N
MW579.13 g/mol
LogP5.26
Rot. Bonds9

About [4-[[4-[methyl-[1-methyl-2-(1-phenylethylamino)benzimidazol-5-yl]amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide;hydrochloride

[4-[[4-[methyl-[1-methyl-2-(1-phenylethylamino)benzimidazol-5-yl]amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide;hydrochloride (PubChem CID 10175226) has the molecular formula C28H31ClN8O2S and a molecular weight of 579.13 g/mol. Its IUPAC name is [4-[[4-[methyl-[1-methyl-2-(1-phenylethylamino)benzimidazol-5-yl]amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide;hydrochloride.

Molecular Properties

Compound Name[4-[[4-[methyl-[1-methyl-2-(1-phenylethylamino)benzimidazol-5-yl]amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide;hydrochloride
PubChem CID10175226
Molecular FormulaC28H31ClN8O2S
Molecular Weight579.13 g/mol
Exact Mass578.20
IUPAC Name[4-[[4-[methyl-[1-methyl-2-(1-phenylethylamino)benzimidazol-5-yl]amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide;hydrochloride
SMILESCC(Nc1nc2cc(N(C)c3ccnc(Nc4ccc(CS(N)(=O)=O)cc4)n3)ccc2n1C)c1ccccc1.Cl
InChIInChI=1S/C28H30N8O2S.ClH/c1-19(21-7-5-4-6-8-21)31-28-33-24-17-23(13-14-25(24)36(28)3)35(2)26-15-16-30-27(34-26)32-22-11-9-20(10-12-22)18-39(29,37)38;/h4-17,19H,18H2,1-3H3,(H,31,33)(H2,29,37,38)(H,30,32,34);1H
InChIKeyFMZROCCPGXCMJP-UHFFFAOYSA-N
XLogP5.26
TPSA131.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.13
LogP ≤ 55.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[methyl-[1-methyl-2-(1-phenylethylamino)benzimidazol-5-yl]amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide;hydrochloride?
The IUPAC name of [4-[[4-[methyl-[1-methyl-2-(1-phenylethylamino)benzimidazol-5-yl]amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide;hydrochloride (CID 10175226) is [4-[[4-[methyl-[1-methyl-2-(1-phenylethylamino)benzimidazol-5-yl]amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide;hydrochloride.
What is the SMILES notation for [4-[[4-[methyl-[1-methyl-2-(1-phenylethylamino)benzimidazol-5-yl]amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide;hydrochloride?
The canonical SMILES for [4-[[4-[methyl-[1-methyl-2-(1-phenylethylamino)benzimidazol-5-yl]amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide;hydrochloride is CC(Nc1nc2cc(N(C)c3ccnc(Nc4ccc(CS(N)(=O)=O)cc4)n3)ccc2n1C)c1ccccc1.Cl.
What is the InChIKey of [4-[[4-[methyl-[1-methyl-2-(1-phenylethylamino)benzimidazol-5-yl]amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide;hydrochloride?
The InChIKey is FMZROCCPGXCMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O2S.ClH/c1-19(21-7-5-4-6-8-21)31-28-33-24-17-23(13-14-25(24)36(28)3)35(2)26-15-16-30-27(34-26)32-22-11-9-20(10-12-22)18-39(29,37)38;/h4-17,19H,18H2,1-3H3,(H,31,33)(H2,29,37,38)(H,30,32,34);1H.
What are the key properties of [4-[[4-[methyl-[1-methyl-2-(1-phenylethylamino)benzimidazol-5-yl]amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide;hydrochloride?
[4-[[4-[methyl-[1-methyl-2-(1-phenylethylamino)benzimidazol-5-yl]amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide;hydrochloride has a molecular weight of 579.13 g/mol, XLogP of 5.26, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[methyl-[1-methyl-2-(1-phenylethylamino)benzimidazol-5-yl]amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide;hydrochloride is sourced from PubChem (CID 10175226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).