5-N,1-dimethyl-2-N-[(4-methylphenyl)methyl]-4-[2-[4-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine

C30H33N7O2S — CID 69264744

IUPAC5-N,1-dimethyl-2-N-[(4-methylphenyl)methyl]-4-[2-[4-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine
SMILESCNc1ccc2c(nc(NCc3ccc(C)cc3)n2C)c1-c1ccnc(Nc2ccc(CCS(C)(=O)=O)cc2)n1
InChIInChI=1S/C30H33N7O2S/c1-20-5-7-22(8-6-20)19-33-30-36-28-26(37(30)3)14-13-24(31-2)27(28)25-15-17-32-29(35-25)34-23-11-9-21(10-12-23)16-18-40(4,38)39/h5-15,17,31H,16,18-19H2,1-4H3,(H,33,36)(H,32,34,35)
InChIKeyYVRSEMILJXQZAP-UHFFFAOYSA-N
MW555.71 g/mol
LogP5.32
Rot. Bonds10

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

5-N,1-dimethyl-2-N-[(4-methylphenyl)methyl]-4-[2-[4-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine (PubChem CID 69264744) has the molecular formula C30H33N7O2S and a molecular weight of 555.71 g/mol. Its IUPAC name is 5-N,1-dimethyl-2-N-[(4-methylphenyl)methyl]-4-[2-[4-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine.

Molecular Properties

Compound Name5-N,1-dimethyl-2-N-[(4-methylphenyl)methyl]-4-[2-[4-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine
PubChem CID69264744
Molecular FormulaC30H33N7O2S
Molecular Weight555.71 g/mol
Exact Mass555.24
IUPAC Name5-N,1-dimethyl-2-N-[(4-methylphenyl)methyl]-4-[2-[4-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine
SMILESCNc1ccc2c(nc(NCc3ccc(C)cc3)n2C)c1-c1ccnc(Nc2ccc(CCS(C)(=O)=O)cc2)n1
InChIInChI=1S/C30H33N7O2S/c1-20-5-7-22(8-6-20)19-33-30-36-28-26(37(30)3)14-13-24(31-2)27(28)25-15-17-32-29(35-25)34-23-11-9-21(10-12-23)16-18-40(4,38)39/h5-15,17,31H,16,18-19H2,1-4H3,(H,33,36)(H,32,34,35)
InChIKeyYVRSEMILJXQZAP-UHFFFAOYSA-N
XLogP5.32
TPSA113.83 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.71
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

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
5-N,1-dimethyl-4-[2-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]-2-N-phenylbenzimidazole-2,5-diamine
CID 69264675
2-N-(4-methoxyphenyl)-5-N,1-dimethyl-4-[2-[3-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine
CID 69264833
4-(2-chloropyrimidin-4-yl)-5-N,1-dimethyl-2-N-(2-phenylethyl)benzimidazole-2,5-diamine
CID 87759398
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-2-N-[(4-methylphenyl)methyl]-5-N-[2-[4-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine
CID 10175311
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
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-fluorophenoxy)-N-[4-(2-methylsulfonylethyl)phenyl]pyrimidin-2-amine
CID 133398012
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
4-N-[(4-methylphenyl)methyl]-2-N-phenylpyrimidine-2,4-diamine
CID 112890302

Frequently Asked Questions

What is the IUPAC name of 5-N,1-dimethyl-2-N-[(4-methylphenyl)methyl]-4-[2-[4-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine?
The IUPAC name of 5-N,1-dimethyl-2-N-[(4-methylphenyl)methyl]-4-[2-[4-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine (CID 69264744) is 5-N,1-dimethyl-2-N-[(4-methylphenyl)methyl]-4-[2-[4-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine.
What is the SMILES notation for 5-N,1-dimethyl-2-N-[(4-methylphenyl)methyl]-4-[2-[4-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine?
The canonical SMILES for 5-N,1-dimethyl-2-N-[(4-methylphenyl)methyl]-4-[2-[4-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine is CNc1ccc2c(nc(NCc3ccc(C)cc3)n2C)c1-c1ccnc(Nc2ccc(CCS(C)(=O)=O)cc2)n1.
What is the InChIKey of 5-N,1-dimethyl-2-N-[(4-methylphenyl)methyl]-4-[2-[4-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine?
The InChIKey is YVRSEMILJXQZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O2S/c1-20-5-7-22(8-6-20)19-33-30-36-28-26(37(30)3)14-13-24(31-2)27(28)25-15-17-32-29(35-25)34-23-11-9-21(10-12-23)16-18-40(4,38)39/h5-15,17,31H,16,18-19H2,1-4H3,(H,33,36)(H,32,34,35).
What are the key properties of 5-N,1-dimethyl-2-N-[(4-methylphenyl)methyl]-4-[2-[4-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine?
5-N,1-dimethyl-2-N-[(4-methylphenyl)methyl]-4-[2-[4-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine has a molecular weight of 555.71 g/mol, XLogP of 5.32, 10 rotatable bonds, 3 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]-4-[2-[4-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine is sourced from PubChem (CID 69264744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).