2-N-(4-chlorophenyl)-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride

C27H27Cl2N7O2S — CID 44536878

IUPAC2-N-(4-chlorophenyl)-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride
SMILESCN(c1ccc2c(c1)nc(Nc1ccc(Cl)cc1)n2C)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1.Cl
InChIInChI=1S/C27H26ClN7O2S.ClH/c1-34(25-14-15-29-26(33-25)30-20-8-4-18(5-9-20)17-38(3,36)37)22-12-13-24-23(16-22)32-27(35(24)2)31-21-10-6-19(28)7-11-21;/h4-16H,17H2,1-3H3,(H,31,32)(H,29,30,33);1H
InChIKeyXJYFLXHUXVLXPX-UHFFFAOYSA-N
MW584.53 g/mol
LogP6.24
Rot. Bonds8

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

2-N-(4-chlorophenyl)-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride (PubChem CID 44536878) has the molecular formula C27H27Cl2N7O2S and a molecular weight of 584.53 g/mol. Its IUPAC name is 2-N-(4-chlorophenyl)-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride.

Molecular Properties

Compound Name2-N-(4-chlorophenyl)-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride
PubChem CID44536878
Molecular FormulaC27H27Cl2N7O2S
Molecular Weight584.53 g/mol
Exact Mass583.13
IUPAC Name2-N-(4-chlorophenyl)-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride
SMILESCN(c1ccc2c(c1)nc(Nc1ccc(Cl)cc1)n2C)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1.Cl
InChIInChI=1S/C27H26ClN7O2S.ClH/c1-34(25-14-15-29-26(33-25)30-20-8-4-18(5-9-20)17-38(3,36)37)22-12-13-24-23(16-22)32-27(35(24)2)31-21-10-6-19(28)7-11-21;/h4-16H,17H2,1-3H3,(H,31,32)(H,29,30,33);1H
InChIKeyXJYFLXHUXVLXPX-UHFFFAOYSA-N
XLogP6.24
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.53
LogP ≤ 56.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-chlorophenyl)-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride?
The IUPAC name of 2-N-(4-chlorophenyl)-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride (CID 44536878) is 2-N-(4-chlorophenyl)-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride.
What is the SMILES notation for 2-N-(4-chlorophenyl)-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride?
The canonical SMILES for 2-N-(4-chlorophenyl)-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride is CN(c1ccc2c(c1)nc(Nc1ccc(Cl)cc1)n2C)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1.Cl.
What is the InChIKey of 2-N-(4-chlorophenyl)-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride?
The InChIKey is XJYFLXHUXVLXPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN7O2S.ClH/c1-34(25-14-15-29-26(33-25)30-20-8-4-18(5-9-20)17-38(3,36)37)22-12-13-24-23(16-22)32-27(35(24)2)31-21-10-6-19(28)7-11-21;/h4-16H,17H2,1-3H3,(H,31,32)(H,29,30,33);1H.
What are the key properties of 2-N-(4-chlorophenyl)-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride?
2-N-(4-chlorophenyl)-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride has a molecular weight of 584.53 g/mol, XLogP of 6.24, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-chlorophenyl)-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride is sourced from PubChem (CID 44536878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).