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

C30H33N7O2S — CID 10175311

IUPAC5-N,1-dimethyl-2-N-[(4-methylphenyl)methyl]-5-N-[2-[4-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine
SMILESCc1ccc(CNc2nc3cc(N(C)c4ccnc(Nc5ccc(C(C)S(C)(=O)=O)cc5)n4)ccc3n2C)cc1
InChIInChI=1S/C30H33N7O2S/c1-20-6-8-22(9-7-20)19-32-30-34-26-18-25(14-15-27(26)37(30)4)36(3)28-16-17-31-29(35-28)33-24-12-10-23(11-13-24)21(2)40(5,38)39/h6-18,21H,19H2,1-5H3,(H,32,34)(H,31,33,35)
InChIKeyRNHDATNGKHPHKM-UHFFFAOYSA-N
MW555.71 g/mol
LogP5.90
Rot. Bonds9

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

5-N,1-dimethyl-2-N-[(4-methylphenyl)methyl]-5-N-[2-[4-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine (PubChem CID 10175311) has the molecular formula C30H33N7O2S and a molecular weight of 555.71 g/mol. Its IUPAC name is 5-N,1-dimethyl-2-N-[(4-methylphenyl)methyl]-5-N-[2-[4-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine.

Molecular Properties

Compound Name5-N,1-dimethyl-2-N-[(4-methylphenyl)methyl]-5-N-[2-[4-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine
PubChem CID10175311
Molecular FormulaC30H33N7O2S
Molecular Weight555.71 g/mol
Exact Mass555.24
IUPAC Name5-N,1-dimethyl-2-N-[(4-methylphenyl)methyl]-5-N-[2-[4-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine
SMILESCc1ccc(CNc2nc3cc(N(C)c4ccnc(Nc5ccc(C(C)S(C)(=O)=O)cc5)n4)ccc3n2C)cc1
InChIInChI=1S/C30H33N7O2S/c1-20-6-8-22(9-7-20)19-32-30-34-26-18-25(14-15-27(26)37(30)4)36(3)28-16-17-31-29(35-28)33-24-12-10-23(11-13-24)21(2)40(5,38)39/h6-18,21H,19H2,1-5H3,(H,32,34)(H,31,33,35)
InChIKeyRNHDATNGKHPHKM-UHFFFAOYSA-N
XLogP5.90
TPSA105.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.71
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-N,1-dimethyl-2-N-[(4-methylphenyl)methyl]-5-N-[2-[4-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine?
The IUPAC name of 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) is 5-N,1-dimethyl-2-N-[(4-methylphenyl)methyl]-5-N-[2-[4-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine.
What is the SMILES notation for 5-N,1-dimethyl-2-N-[(4-methylphenyl)methyl]-5-N-[2-[4-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine?
The canonical SMILES for 5-N,1-dimethyl-2-N-[(4-methylphenyl)methyl]-5-N-[2-[4-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine is Cc1ccc(CNc2nc3cc(N(C)c4ccnc(Nc5ccc(C(C)S(C)(=O)=O)cc5)n4)ccc3n2C)cc1.
What is the InChIKey of 5-N,1-dimethyl-2-N-[(4-methylphenyl)methyl]-5-N-[2-[4-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine?
The InChIKey is RNHDATNGKHPHKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O2S/c1-20-6-8-22(9-7-20)19-32-30-34-26-18-25(14-15-27(26)37(30)4)36(3)28-16-17-31-29(35-28)33-24-12-10-23(11-13-24)21(2)40(5,38)39/h6-18,21H,19H2,1-5H3,(H,32,34)(H,31,33,35).
What are the key properties of 5-N,1-dimethyl-2-N-[(4-methylphenyl)methyl]-5-N-[2-[4-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine?
5-N,1-dimethyl-2-N-[(4-methylphenyl)methyl]-5-N-[2-[4-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine has a molecular weight of 555.71 g/mol, XLogP of 5.90, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N,1-dimethyl-2-N-[(4-methylphenyl)methyl]-5-N-[2-[4-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]benzimidazole-2,5-diamine is sourced from PubChem (CID 10175311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).