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

C30H33N7O3S — CID 69265897

IUPAC2-N-[(4-methoxyphenyl)methyl]-5-N,1-dimethyl-4-[2-[4-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine
SMILESCNc1ccc2c(nc(NCc3ccc(OC)cc3)n2C)c1-c1ccnc(Nc2ccc(CCS(C)(=O)=O)cc2)n1
InChIInChI=1S/C30H33N7O3S/c1-31-24-13-14-26-28(36-30(37(26)2)33-19-21-7-11-23(40-3)12-8-21)27(24)25-15-17-32-29(35-25)34-22-9-5-20(6-10-22)16-18-41(4,38)39/h5-15,17,31H,16,18-19H2,1-4H3,(H,33,36)(H,32,34,35)
InChIKeyFUFSDEAMQAHGFW-UHFFFAOYSA-N
MW571.71 g/mol
LogP5.02
Rot. Bonds11

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

2-N-[(4-methoxyphenyl)methyl]-5-N,1-dimethyl-4-[2-[4-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine (PubChem CID 69265897) has the molecular formula C30H33N7O3S and a molecular weight of 571.71 g/mol. Its IUPAC name is 2-N-[(4-methoxyphenyl)methyl]-5-N,1-dimethyl-4-[2-[4-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine.

Molecular Properties

Compound Name2-N-[(4-methoxyphenyl)methyl]-5-N,1-dimethyl-4-[2-[4-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine
PubChem CID69265897
Molecular FormulaC30H33N7O3S
Molecular Weight571.71 g/mol
Exact Mass571.24
IUPAC Name2-N-[(4-methoxyphenyl)methyl]-5-N,1-dimethyl-4-[2-[4-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine
SMILESCNc1ccc2c(nc(NCc3ccc(OC)cc3)n2C)c1-c1ccnc(Nc2ccc(CCS(C)(=O)=O)cc2)n1
InChIInChI=1S/C30H33N7O3S/c1-31-24-13-14-26-28(36-30(37(26)2)33-19-21-7-11-23(40-3)12-8-21)27(24)25-15-17-32-29(35-25)34-22-9-5-20(6-10-22)16-18-41(4,38)39/h5-15,17,31H,16,18-19H2,1-4H3,(H,33,36)(H,32,34,35)
InChIKeyFUFSDEAMQAHGFW-UHFFFAOYSA-N
XLogP5.02
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.71
LogP ≤ 55.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-N-[(4-methoxyphenyl)methyl]-5-N,1-dimethyl-4-[2-[4-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-2-N-[(4-methylphenyl)methyl]-4-[2-[4-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine
CID 69264744
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-4-[2-(4-methyl-3-methylsulfonylanilino)pyrimidin-4-yl]-2-N-phenylbenzimidazole-2,5-diamine
CID 69264675
4-(2-chloropyrimidin-4-yl)-5-N,1-dimethyl-2-N-(2-phenylethyl)benzimidazole-2,5-diamine
CID 87759398
4-(4-fluorophenoxy)-N-[4-(2-methylsulfonylethyl)phenyl]pyrimidin-2-amine
CID 133398012
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
N-[(4-methoxyphenyl)methyl]-8-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1,3,12-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8,10,12-hexaen-13-amine
CID 11214506
tert-butyl N-(4-methoxyphenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]carbamate
CID 10197043
2-(4-methoxyphenyl)-N-[1-methyl-5-[methyl-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]amino]benzimidazol-2-yl]acetamide
CID 59674213
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

Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-methoxyphenyl)methyl]-5-N,1-dimethyl-4-[2-[4-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine?
The IUPAC name of 2-N-[(4-methoxyphenyl)methyl]-5-N,1-dimethyl-4-[2-[4-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine (CID 69265897) is 2-N-[(4-methoxyphenyl)methyl]-5-N,1-dimethyl-4-[2-[4-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine.
What is the SMILES notation for 2-N-[(4-methoxyphenyl)methyl]-5-N,1-dimethyl-4-[2-[4-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine?
The canonical SMILES for 2-N-[(4-methoxyphenyl)methyl]-5-N,1-dimethyl-4-[2-[4-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine is CNc1ccc2c(nc(NCc3ccc(OC)cc3)n2C)c1-c1ccnc(Nc2ccc(CCS(C)(=O)=O)cc2)n1.
What is the InChIKey of 2-N-[(4-methoxyphenyl)methyl]-5-N,1-dimethyl-4-[2-[4-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine?
The InChIKey is FUFSDEAMQAHGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O3S/c1-31-24-13-14-26-28(36-30(37(26)2)33-19-21-7-11-23(40-3)12-8-21)27(24)25-15-17-32-29(35-25)34-22-9-5-20(6-10-22)16-18-41(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 2-N-[(4-methoxyphenyl)methyl]-5-N,1-dimethyl-4-[2-[4-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine?
2-N-[(4-methoxyphenyl)methyl]-5-N,1-dimethyl-4-[2-[4-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine has a molecular weight of 571.71 g/mol, XLogP of 5.02, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-methoxyphenyl)methyl]-5-N,1-dimethyl-4-[2-[4-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine is sourced from PubChem (CID 69265897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).