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

C30H34ClN7O3S — CID 69266365

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

2-N-[(4-methoxyphenyl)methyl]-5-N,1-dimethyl-4-[2-[4-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride (PubChem CID 69266365) has the molecular formula C30H34ClN7O3S and a molecular weight of 608.17 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;hydrochloride.

Molecular Properties

• Compound Name: 2-N-[(4-methoxyphenyl)methyl]-5-N,1-dimethyl-4-[2-[4-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride
• PubChem CID: 69266365
• Molecular Formula: C30H34ClN7O3S
• Molecular Weight: 608.17 g/mol
• Exact Mass: 607.21
• IUPAC Name: 2-N-[(4-methoxyphenyl)methyl]-5-N,1-dimethyl-4-[2-[4-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride
• SMILES: CNc1ccc2c(nc(NCc3ccc(OC)cc3)n2C)c1-c1ccnc(Nc2ccc(CCS(C)(=O)=O)cc2)n1.Cl
• InChI: InChI=1S/C30H33N7O3S.ClH/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);1H
• InChIKey: NYIMOGDTDRIVEF-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 123.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.17
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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;hydrochloride?

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;hydrochloride (CID 69266365) is 2-N-[(4-methoxyphenyl)methyl]-5-N,1-dimethyl-4-[2-[4-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride.

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;hydrochloride?

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;hydrochloride is CNc1ccc2c(nc(NCc3ccc(OC)cc3)n2C)c1-c1ccnc(Nc2ccc(CCS(C)(=O)=O)cc2)n1.Cl.

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;hydrochloride?

The InChIKey is NYIMOGDTDRIVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O3S.ClH/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);1H.

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;hydrochloride?

2-N-[(4-methoxyphenyl)methyl]-5-N,1-dimethyl-4-[2-[4-(2-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride has a molecular weight of 608.17 g/mol, XLogP of 5.45, 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;hydrochloride is sourced from PubChem (CID 69266365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).