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

C28H29ClFN7O2S — CID 10289896

IUPAC2-N-[(4-fluorophenyl)methyl]-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride
SMILESCN(c1ccc2c(c1)nc(NCc1ccc(F)cc1)n2C)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1.Cl
InChIInChI=1S/C28H28FN7O2S.ClH/c1-35(26-14-15-30-27(34-26)32-22-10-6-20(7-11-22)18-39(3,37)38)23-12-13-25-24(16-23)33-28(36(25)2)31-17-19-4-8-21(29)9-5-19;/h4-16H,17-18H2,1-3H3,(H,31,33)(H,30,32,34);1H
InChIKeyNVBQFUKNNWAENK-UHFFFAOYSA-N
MW582.11 g/mol
LogP5.59
Rot. Bonds9

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

2-N-[(4-fluorophenyl)methyl]-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride (PubChem CID 10289896) has the molecular formula C28H29ClFN7O2S and a molecular weight of 582.11 g/mol. Its IUPAC name is 2-N-[(4-fluorophenyl)methyl]-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride.

Molecular Properties

Compound Name2-N-[(4-fluorophenyl)methyl]-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride
PubChem CID10289896
Molecular FormulaC28H29ClFN7O2S
Molecular Weight582.11 g/mol
Exact Mass581.18
IUPAC Name2-N-[(4-fluorophenyl)methyl]-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride
SMILESCN(c1ccc2c(c1)nc(NCc1ccc(F)cc1)n2C)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1.Cl
InChIInChI=1S/C28H28FN7O2S.ClH/c1-35(26-14-15-30-27(34-26)32-22-10-6-20(7-11-22)18-39(3,37)38)23-12-13-25-24(16-23)33-28(36(25)2)31-17-19-4-8-21(29)9-5-19;/h4-16H,17-18H2,1-3H3,(H,31,33)(H,30,32,34);1H
InChIKeyNVBQFUKNNWAENK-UHFFFAOYSA-N
XLogP5.59
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.11
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-N-[(4-fluorophenyl)methyl]-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-fluorophenyl)methyl]-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-fluorophenyl)methyl]-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride (CID 10289896) is 2-N-[(4-fluorophenyl)methyl]-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-fluorophenyl)methyl]-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-fluorophenyl)methyl]-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride is CN(c1ccc2c(c1)nc(NCc1ccc(F)cc1)n2C)c1ccnc(Nc2ccc(CS(C)(=O)=O)cc2)n1.Cl.
What is the InChIKey of 2-N-[(4-fluorophenyl)methyl]-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride?
The InChIKey is NVBQFUKNNWAENK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O2S.ClH/c1-35(26-14-15-30-27(34-26)32-22-10-6-20(7-11-22)18-39(3,37)38)23-12-13-25-24(16-23)33-28(36(25)2)31-17-19-4-8-21(29)9-5-19;/h4-16H,17-18H2,1-3H3,(H,31,33)(H,30,32,34);1H.
What are the key properties of 2-N-[(4-fluorophenyl)methyl]-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride?
2-N-[(4-fluorophenyl)methyl]-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride has a molecular weight of 582.11 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-fluorophenyl)methyl]-5-N,1-dimethyl-5-N-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine;hydrochloride is sourced from PubChem (CID 10289896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).