5-N,1-dimethyl-5-N-[2-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]-2-N-phenylbenzimidazole-2,5-diamine

C27H27N7O2S — CID 10312407

IUPAC5-N,1-dimethyl-5-N-[2-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]-2-N-phenylbenzimidazole-2,5-diamine
SMILESCc1ccc(Nc2nccc(N(C)c3ccc4c(c3)nc(Nc3ccccc3)n4C)n2)cc1S(C)(=O)=O
InChIInChI=1S/C27H27N7O2S/c1-18-10-11-20(16-24(18)37(4,35)36)29-26-28-15-14-25(32-26)33(2)21-12-13-23-22(17-21)31-27(34(23)3)30-19-8-6-5-7-9-19/h5-17H,1-4H3,(H,30,31)(H,28,29,32)
InChIKeyANZNOKRAZHMUQY-UHFFFAOYSA-N
MW513.63 g/mol
LogP5.33
Rot. Bonds7

About 5-N,1-dimethyl-5-N-[2-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]-2-N-phenylbenzimidazole-2,5-diamine

5-N,1-dimethyl-5-N-[2-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]-2-N-phenylbenzimidazole-2,5-diamine (PubChem CID 10312407) has the molecular formula C27H27N7O2S and a molecular weight of 513.63 g/mol. Its IUPAC name is 5-N,1-dimethyl-5-N-[2-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]-2-N-phenylbenzimidazole-2,5-diamine.

Molecular Properties

Compound Name5-N,1-dimethyl-5-N-[2-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]-2-N-phenylbenzimidazole-2,5-diamine
PubChem CID10312407
Molecular FormulaC27H27N7O2S
Molecular Weight513.63 g/mol
Exact Mass513.19
IUPAC Name5-N,1-dimethyl-5-N-[2-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]-2-N-phenylbenzimidazole-2,5-diamine
SMILESCc1ccc(Nc2nccc(N(C)c3ccc4c(c3)nc(Nc3ccccc3)n4C)n2)cc1S(C)(=O)=O
InChIInChI=1S/C27H27N7O2S/c1-18-10-11-20(16-24(18)37(4,35)36)29-26-28-15-14-25(32-26)33(2)21-12-13-23-22(17-21)31-27(34(23)3)30-19-8-6-5-7-9-19/h5-17H,1-4H3,(H,30,31)(H,28,29,32)
InChIKeyANZNOKRAZHMUQY-UHFFFAOYSA-N
XLogP5.33
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.63
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[4-[[2-(4-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 10312544
5-[[4-[[2-[(3-fluorophenyl)methylamino]-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]-2-methylbenzenesulfonamide
CID 10239981
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
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-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]phenyl]sulfonylamino] 2,2,2-trifluoroacetate
CID 69266380
N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide
CID 154454088
5-N,1-dimethyl-4-[2-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]-2-N-phenylbenzimidazole-2,5-diamine
CID 69264675
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
2-(2,5-difluorophenyl)-N-[1-methyl-5-[methyl-[2-(4-methyl-3-sulfamoylanilino)pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide
CID 59674130
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
[4-[[4-[methyl-[1-methyl-2-(1-phenylethylamino)benzimidazol-5-yl]amino]pyrimidin-2-yl]amino]phenyl]methanesulfonamide;hydrochloride
CID 10175226
3-[[4-[[2-[(4-chlorophenyl)methylamino]-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 10289915

Frequently Asked Questions

What is the IUPAC name of 5-N,1-dimethyl-5-N-[2-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]-2-N-phenylbenzimidazole-2,5-diamine?
The IUPAC name of 5-N,1-dimethyl-5-N-[2-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]-2-N-phenylbenzimidazole-2,5-diamine (CID 10312407) is 5-N,1-dimethyl-5-N-[2-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]-2-N-phenylbenzimidazole-2,5-diamine.
What is the SMILES notation for 5-N,1-dimethyl-5-N-[2-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]-2-N-phenylbenzimidazole-2,5-diamine?
The canonical SMILES for 5-N,1-dimethyl-5-N-[2-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]-2-N-phenylbenzimidazole-2,5-diamine is Cc1ccc(Nc2nccc(N(C)c3ccc4c(c3)nc(Nc3ccccc3)n4C)n2)cc1S(C)(=O)=O.
What is the InChIKey of 5-N,1-dimethyl-5-N-[2-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]-2-N-phenylbenzimidazole-2,5-diamine?
The InChIKey is ANZNOKRAZHMUQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2S/c1-18-10-11-20(16-24(18)37(4,35)36)29-26-28-15-14-25(32-26)33(2)21-12-13-23-22(17-21)31-27(34(23)3)30-19-8-6-5-7-9-19/h5-17H,1-4H3,(H,30,31)(H,28,29,32).
What are the key properties of 5-N,1-dimethyl-5-N-[2-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]-2-N-phenylbenzimidazole-2,5-diamine?
5-N,1-dimethyl-5-N-[2-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]-2-N-phenylbenzimidazole-2,5-diamine has a molecular weight of 513.63 g/mol, XLogP of 5.33, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,1-dimethyl-5-N-[2-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]-2-N-phenylbenzimidazole-2,5-diamine is sourced from PubChem (CID 10312407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).