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

C28H30ClN7O2S — CID 44532827

IUPAC2-N-benzyl-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride
SMILESCN(c1ccc2c(c1)nc(NCc1ccccc1)n2C)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1.Cl
InChIInChI=1S/C28H29N7O2S.ClH/c1-34(26-15-16-29-27(33-26)31-22-11-9-21(10-12-22)19-38(3,36)37)23-13-14-25-24(17-23)32-28(35(25)2)30-18-20-7-5-4-6-8-20;/h4-17H,18-19H2,1-3H3,(H,30,32)(H,29,31,33);1H
InChIKeyRMMGTAKHEIWIGF-UHFFFAOYSA-N
MW564.12 g/mol
LogP5.45
Rot. Bonds9

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

2-N-benzyl-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride (PubChem CID 44532827) has the molecular formula C28H30ClN7O2S and a molecular weight of 564.12 g/mol. Its IUPAC name is 2-N-benzyl-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride.

Molecular Properties

Compound Name2-N-benzyl-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride
PubChem CID44532827
Molecular FormulaC28H30ClN7O2S
Molecular Weight564.12 g/mol
Exact Mass563.19
IUPAC Name2-N-benzyl-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride
SMILESCN(c1ccc2c(c1)nc(NCc1ccccc1)n2C)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1.Cl
InChIInChI=1S/C28H29N7O2S.ClH/c1-34(26-15-16-29-27(33-26)31-22-11-9-21(10-12-22)19-38(3,36)37)23-13-14-25-24(17-23)32-28(35(25)2)30-18-20-7-5-4-6-8-20;/h4-17H,18-19H2,1-3H3,(H,30,32)(H,29,31,33);1H
InChIKeyRMMGTAKHEIWIGF-UHFFFAOYSA-N
XLogP5.45
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.12
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride?
The IUPAC name of 2-N-benzyl-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride (CID 44532827) is 2-N-benzyl-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-benzyl-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride?
The canonical SMILES for 2-N-benzyl-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride is CN(c1ccc2c(c1)nc(NCc1ccccc1)n2C)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1.Cl.
What is the InChIKey of 2-N-benzyl-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride?
The InChIKey is RMMGTAKHEIWIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N7O2S.ClH/c1-34(26-15-16-29-27(33-26)31-22-11-9-21(10-12-22)19-38(3,36)37)23-13-14-25-24(17-23)32-28(35(25)2)30-18-20-7-5-4-6-8-20;/h4-17H,18-19H2,1-3H3,(H,30,32)(H,29,31,33);1H.
What are the key properties of 2-N-benzyl-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride?
2-N-benzyl-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride has a molecular weight of 564.12 g/mol, XLogP of 5.45, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride is sourced from PubChem (CID 44532827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).