5-N,1-dimethyl-2-N-[(4-methylphenyl)methyl]-5-N-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride

C29H32ClN7O2S — CID 10196710

IUPAC5-N,1-dimethyl-2-N-[(4-methylphenyl)methyl]-5-N-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride
SMILESCc1ccc(CNc2nc3cc(N(C)c4ccnc(Nc5cccc(CS(C)(=O)=O)c5)n4)ccc3n2C)cc1.Cl
InChIInChI=1S/C29H31N7O2S.ClH/c1-20-8-10-21(11-9-20)18-31-29-33-25-17-24(12-13-26(25)36(29)3)35(2)27-14-15-30-28(34-27)32-23-7-5-6-22(16-23)19-39(4,37)38;/h5-17H,18-19H2,1-4H3,(H,31,33)(H,30,32,34);1H
InChIKeyAGXINCUPLLGXFV-UHFFFAOYSA-N
MW578.14 g/mol
LogP5.76
Rot. Bonds9

About 5-N,1-dimethyl-2-N-[(4-methylphenyl)methyl]-5-N-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride

5-N,1-dimethyl-2-N-[(4-methylphenyl)methyl]-5-N-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride (PubChem CID 10196710) has the molecular formula C29H32ClN7O2S and a molecular weight of 578.14 g/mol. Its IUPAC name is 5-N,1-dimethyl-2-N-[(4-methylphenyl)methyl]-5-N-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride.

Molecular Properties

Compound Name5-N,1-dimethyl-2-N-[(4-methylphenyl)methyl]-5-N-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride
PubChem CID10196710
Molecular FormulaC29H32ClN7O2S
Molecular Weight578.14 g/mol
Exact Mass577.20
IUPAC Name5-N,1-dimethyl-2-N-[(4-methylphenyl)methyl]-5-N-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride
SMILESCc1ccc(CNc2nc3cc(N(C)c4ccnc(Nc5cccc(CS(C)(=O)=O)c5)n4)ccc3n2C)cc1.Cl
InChIInChI=1S/C29H31N7O2S.ClH/c1-20-8-10-21(11-9-20)18-31-29-33-25-17-24(12-13-26(25)36(29)3)35(2)27-14-15-30-28(34-27)32-23-7-5-6-22(16-23)19-39(4,37)38;/h5-17H,18-19H2,1-4H3,(H,31,33)(H,30,32,34);1H
InChIKeyAGXINCUPLLGXFV-UHFFFAOYSA-N
XLogP5.76
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.14
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-N-[(4-fluorophenyl)methyl]-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride
CID 10289896
5-N,1-dimethyl-2-N-[(4-methylphenyl)methyl]-5-N-[2-[4-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine
CID 10175311
3-[[4-[[2-[(4-chlorophenyl)methylamino]-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 10289915
5-[[4-[[2-[(3-fluorophenyl)methylamino]-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 10239981
2-N-(2-fluoro-4-methylphenyl)-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine
CID 69266002
N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide
CID 154454088
2-N-[(4-fluorophenyl)methyl]-5-N,1-dimethyl-5-N-[2-[4-[2-(methylaminosulfanyl)ethyl]anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine
CID 142803403
5-N,1-dimethyl-5-N-[2-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]-2-N-phenylbenzimidazole-2,5-diamine
CID 10312407
2-(4-methoxyphenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide
CID 59674213
N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]-2-[3-(trifluoromethylsulfanyl)phenyl]acetamide
CID 69264800
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]urea
CID 59674188
[4-[[4-[methyl-[1-methyl-2-(1-phenylethylamino)benzimidazol-5-yl]amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide;hydrochloride
CID 10175226

Frequently Asked Questions

What is the IUPAC name of 5-N,1-dimethyl-2-N-[(4-methylphenyl)methyl]-5-N-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride?
The IUPAC name of 5-N,1-dimethyl-2-N-[(4-methylphenyl)methyl]-5-N-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride (CID 10196710) is 5-N,1-dimethyl-2-N-[(4-methylphenyl)methyl]-5-N-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride.
What is the SMILES notation for 5-N,1-dimethyl-2-N-[(4-methylphenyl)methyl]-5-N-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride?
The canonical SMILES for 5-N,1-dimethyl-2-N-[(4-methylphenyl)methyl]-5-N-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride is Cc1ccc(CNc2nc3cc(N(C)c4ccnc(Nc5cccc(CS(C)(=O)=O)c5)n4)ccc3n2C)cc1.Cl.
What is the InChIKey of 5-N,1-dimethyl-2-N-[(4-methylphenyl)methyl]-5-N-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride?
The InChIKey is AGXINCUPLLGXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O2S.ClH/c1-20-8-10-21(11-9-20)18-31-29-33-25-17-24(12-13-26(25)36(29)3)35(2)27-14-15-30-28(34-27)32-23-7-5-6-22(16-23)19-39(4,37)38;/h5-17H,18-19H2,1-4H3,(H,31,33)(H,30,32,34);1H.
What are the key properties of 5-N,1-dimethyl-2-N-[(4-methylphenyl)methyl]-5-N-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride?
5-N,1-dimethyl-2-N-[(4-methylphenyl)methyl]-5-N-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride has a molecular weight of 578.14 g/mol, XLogP of 5.76, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,1-dimethyl-2-N-[(4-methylphenyl)methyl]-5-N-[2-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride is sourced from PubChem (CID 10196710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).