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

C27H27N7O2S — CID 69264675

IUPAC5-N,1-dimethyl-4-[2-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]-2-N-phenylbenzimidazole-2,5-diamine
SMILESCNc1ccc2c(nc(Nc3ccccc3)n2C)c1-c1ccnc(Nc2ccc(C)c(S(C)(=O)=O)c2)n1
InChIInChI=1S/C27H27N7O2S/c1-17-10-11-19(16-23(17)37(4,35)36)30-26-29-15-14-21(32-26)24-20(28-2)12-13-22-25(24)33-27(34(22)3)31-18-8-6-5-7-9-18/h5-16,28H,1-4H3,(H,31,33)(H,29,30,32)
InChIKeyQSENBAYEMPVSCW-UHFFFAOYSA-N
MW513.63 g/mol
LogP5.27
Rot. Bonds7

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

5-N,1-dimethyl-4-[2-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]-2-N-phenylbenzimidazole-2,5-diamine (PubChem CID 69264675) has the molecular formula C27H27N7O2S and a molecular weight of 513.63 g/mol. Its IUPAC name is 5-N,1-dimethyl-4-[2-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]-2-N-phenylbenzimidazole-2,5-diamine.

Molecular Properties

Compound Name5-N,1-dimethyl-4-[2-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]-2-N-phenylbenzimidazole-2,5-diamine
PubChem CID69264675
Molecular FormulaC27H27N7O2S
Molecular Weight513.63 g/mol
Exact Mass513.19
IUPAC Name5-N,1-dimethyl-4-[2-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]-2-N-phenylbenzimidazole-2,5-diamine
SMILESCNc1ccc2c(nc(Nc3ccccc3)n2C)c1-c1ccnc(Nc2ccc(C)c(S(C)(=O)=O)c2)n1
InChIInChI=1S/C27H27N7O2S/c1-17-10-11-19(16-23(17)37(4,35)36)30-26-29-15-14-21(32-26)24-20(28-2)12-13-22-25(24)33-27(34(22)3)31-18-8-6-5-7-9-18/h5-16,28H,1-4H3,(H,31,33)(H,29,30,32)
InChIKeyQSENBAYEMPVSCW-UHFFFAOYSA-N
XLogP5.27
TPSA113.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.63
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-N-(4-methoxyphenyl)-5-N,1-dimethyl-4-[2-[3-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine
CID 69264833
2-N-(4-methoxyphenyl)-5-N,1-dimethyl-4-[2-[3-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;2,2,2-trifluoroacetic acid
CID 69265926
5-N,1-dimethyl-5-N-[2-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]-2-N-phenylbenzimidazole-2,5-diamine
CID 10312407
5-N,1-dimethyl-2-N-[(4-methylphenyl)methyl]-4-[2-[4-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine
CID 69264744
2-N-[(4-methoxyphenyl)methyl]-5-N,1-dimethyl-4-[2-[4-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine
CID 69265897
2-N-[(4-methoxyphenyl)methyl]-5-N,1-dimethyl-4-[2-[4-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride
CID 69266365
4-(2-chloropyrimidin-4-yl)-5-N,1-dimethyl-2-N-(2-phenylethyl)benzimidazole-2,5-diamine
CID 87759398
2-N-(4-methyl-3-methylsulfonylphenyl)-4-N-(5-methyl-2H-pyrazolo[3,4-b]pyridin-3-yl)pyrimidine-2,4-diamine
CID 71224815
N-methyl-5-[2-(4-methyl-3-morpholin-4-ylsulfonylanilino)pyrimidin-4-yl]-4-phenyl-1,3-thiazol-2-amine
CID 71562507
N-(3-methylphenyl)-4-phenylpyrimidin-2-amine
CID 20772097
7-[2-[3-methoxy-4-(methylamino)anilino]pyrimidin-4-yl]-6,8-dimethyl-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 16665959
3-[[4-[[2-(4-tert-butylanilino)-1-methylbenzimidazol-5-yl]-methylamino]pyrimidin-2-yl]amino]benzenesulfonamide
CID 10312544

Frequently Asked Questions

What is the IUPAC name of 5-N,1-dimethyl-4-[2-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]-2-N-phenylbenzimidazole-2,5-diamine?
The IUPAC name of 5-N,1-dimethyl-4-[2-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]-2-N-phenylbenzimidazole-2,5-diamine (CID 69264675) is 5-N,1-dimethyl-4-[2-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]-2-N-phenylbenzimidazole-2,5-diamine.
What is the SMILES notation for 5-N,1-dimethyl-4-[2-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]-2-N-phenylbenzimidazole-2,5-diamine?
The canonical SMILES for 5-N,1-dimethyl-4-[2-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]-2-N-phenylbenzimidazole-2,5-diamine is CNc1ccc2c(nc(Nc3ccccc3)n2C)c1-c1ccnc(Nc2ccc(C)c(S(C)(=O)=O)c2)n1.
What is the InChIKey of 5-N,1-dimethyl-4-[2-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]-2-N-phenylbenzimidazole-2,5-diamine?
The InChIKey is QSENBAYEMPVSCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2S/c1-17-10-11-19(16-23(17)37(4,35)36)30-26-29-15-14-21(32-26)24-20(28-2)12-13-22-25(24)33-27(34(22)3)31-18-8-6-5-7-9-18/h5-16,28H,1-4H3,(H,31,33)(H,29,30,32).
What are the key properties of 5-N,1-dimethyl-4-[2-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]-2-N-phenylbenzimidazole-2,5-diamine?
5-N,1-dimethyl-4-[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 5.27, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,1-dimethyl-4-[2-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]-2-N-phenylbenzimidazole-2,5-diamine is sourced from PubChem (CID 69264675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).