4-[(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide

C27H25N7O2S — CID 171979805

IUPAC4-[(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
SMILESCCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C27H25N7O2S/c1-5-21-18(4)22(15-28)26-32-23-8-6-7-9-24(23)34(26)25(21)31-19-10-12-20(13-11-19)37(35,36)33-27-29-16(2)14-17(3)30-27/h6-14,31H,5H2,1-4H3,(H,29,30,33)
InChIKeyLNKDDVIQRLIWHB-UHFFFAOYSA-N
MW511.61 g/mol
LogP5.18
Rot. Bonds6

About 4-[(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide

4-[(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide (PubChem CID 171979805) has the molecular formula C27H25N7O2S and a molecular weight of 511.61 g/mol. Its IUPAC name is 4-[(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name4-[(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
PubChem CID171979805
Molecular FormulaC27H25N7O2S
Molecular Weight511.61 g/mol
Exact Mass511.18
IUPAC Name4-[(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide
SMILESCCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1
InChIInChI=1S/C27H25N7O2S/c1-5-21-18(4)22(15-28)26-32-23-8-6-7-9-24(23)34(26)25(21)31-19-10-12-20(13-11-19)37(35,36)33-27-29-16(2)14-17(3)30-27/h6-14,31H,5H2,1-4H3,(H,29,30,33)
InChIKeyLNKDDVIQRLIWHB-UHFFFAOYSA-N
XLogP5.18
TPSA125.07 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.61
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-ethyl-1-[4-(2-hydroxyethylsulfonyl)anilino]-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 5059052
2-ethyl-3-methyl-1-[[(1S)-1-phenylethyl]amino]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 1034944
1-[2-(diethylamino)ethylamino]-2-ethyl-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 948175
2-(2-cyanoethyl)-1-(4-ethoxyanilino)-3-methylpyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3617982
4-[[(Z)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]amino]-N-(4-methoxyphenyl)benzenesulfonamide
CID 25040968
ethyl 3-[4-cyano-1-(3,4-dimethylanilino)-3-methylpyrido[1,2-a]benzimidazol-2-yl]propanoate
CID 1180978
2-benzyl-3-methyl-1-(3-nitroanilino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3507775
2-benzyl-3-methyl-1-(quinolin-6-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3497666
N-[4-[[(Z)-(4-cyano-3-methyl-1-oxopyrido[1,2-a]benzimidazol-2-ylidene)methyl]amino]phenyl]sulfonylacetamide
CID 21213830
1-(4-methylsulfonylanilino)-3-(trifluoromethyl)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 155533975
2-[(4-chlorophenyl)methyl]-3-methyl-1-(quinolin-6-ylamino)pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 3798098
2-ethyl-3-methyl-1-[(2Z)-2-(quinolin-8-ylmethylidene)hydrazinyl]pyrido[1,2-a]benzimidazole-4-carbonitrile
CID 6220193

Frequently Asked Questions

What is the IUPAC name of 4-[(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The IUPAC name of 4-[(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide (CID 171979805) is 4-[(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide.
What is the SMILES notation for 4-[(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The canonical SMILES for 4-[(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide is CCc1c(C)c(C#N)c2nc3ccccc3n2c1Nc1ccc(S(=O)(=O)Nc2nc(C)cc(C)n2)cc1.
What is the InChIKey of 4-[(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
The InChIKey is LNKDDVIQRLIWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O2S/c1-5-21-18(4)22(15-28)26-32-23-8-6-7-9-24(23)34(26)25(21)31-19-10-12-20(13-11-19)37(35,36)33-27-29-16(2)14-17(3)30-27/h6-14,31H,5H2,1-4H3,(H,29,30,33).
What are the key properties of 4-[(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide?
4-[(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide has a molecular weight of 511.61 g/mol, XLogP of 5.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-cyano-2-ethyl-3-methylpyrido[1,2-a]benzimidazol-1-yl)amino]-N-(4,6-dimethylpyrimidin-2-yl)benzenesulfonamide is sourced from PubChem (CID 171979805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).