2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-(pyridin-4-ylamino)pyrimidine-5-carbonitrile

C24H17N7S — CID 46703460

IUPAC2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-(pyridin-4-ylamino)pyrimidine-5-carbonitrile
SMILESN#Cc1c(Nc2ccncc2)nc(SCc2nc3ccccc3[nH]2)nc1-c1ccccc1
InChIInChI=1S/C24H17N7S/c25-14-18-22(16-6-2-1-3-7-16)30-24(31-23(18)27-17-10-12-26-13-11-17)32-15-21-28-19-8-4-5-9-20(19)29-21/h1-13H,15H2,(H,28,29)(H,26,27,30,31)
InChIKeyATOUUAVFBCLPCI-UHFFFAOYSA-N
MW435.52 g/mol
LogP5.32
Rot. Bonds6

About 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-(pyridin-4-ylamino)pyrimidine-5-carbonitrile

2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-(pyridin-4-ylamino)pyrimidine-5-carbonitrile (PubChem CID 46703460) has the molecular formula C24H17N7S and a molecular weight of 435.52 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-(pyridin-4-ylamino)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-(pyridin-4-ylamino)pyrimidine-5-carbonitrile
PubChem CID46703460
Molecular FormulaC24H17N7S
Molecular Weight435.52 g/mol
Exact Mass435.13
IUPAC Name2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-(pyridin-4-ylamino)pyrimidine-5-carbonitrile
SMILESN#Cc1c(Nc2ccncc2)nc(SCc2nc3ccccc3[nH]2)nc1-c1ccccc1
InChIInChI=1S/C24H17N7S/c25-14-18-22(16-6-2-1-3-7-16)30-24(31-23(18)27-17-10-12-26-13-11-17)32-15-21-28-19-8-4-5-9-20(19)29-21/h1-13H,15H2,(H,28,29)(H,26,27,30,31)
InChIKeyATOUUAVFBCLPCI-UHFFFAOYSA-N
XLogP5.32
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 55.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2,2'-Di-4-pyridinyl-5,5'-bi-1H-benzimidazole
CID 16659285
2-(((6-Bromo-3H-imidazo[4,5-b]pyridin-2-yl)thio)methyl)benzonitrile
CID 3245059
3-(4-(Piperidin-1-ylmethyl)phenyl)-9H-pyrrolo[2,3-b:5,4-c']dipyridine-6-carbonitrile
CID 44545757
7-Benzyl-6-phenyl-5H-pyrrolo[2,3-b]pyrazine
CID 6538796
4-[7-(4-fluorophenyl)-5H-pyrrolo[2,3-b]pyrazin-6-yl]pyridine
CID 11011717
4-[7-(4-fluorophenyl)-5H-pyrrolo[3,2-d]pyrimidin-6-yl]pyridine
CID 11098241
6-(4-{[4-(6-fluoro-1H-benzimidazol-2-yl)piperidin-1-yl]methyl}phenyl)-5-phenylnicotinonitrile
CID 11431759
[2-(1H-imidazol-4-yl)ethyl]({4-[2-(methylsulfanyl)-6-phenylpyrido[2,3-d]pyrimidin-7-yl]phenyl}methyl)amine
CID 11712132
IN-1166
CID 16654987
Sdccggsk-0000286.P001
CID 22727427
3-[4-(4-Methylpiperazin-1-Yl)phenyl]-9h-Pyrrolo[2,3-B:5,4-C']dipyridine-6-Carbonitrile
CID 44545901
3-(6-(phenylamino)-9H-purin-8-yl)benzonitrile
CID 46894038

Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-(pyridin-4-ylamino)pyrimidine-5-carbonitrile?
The IUPAC name of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-(pyridin-4-ylamino)pyrimidine-5-carbonitrile (CID 46703460) is 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-(pyridin-4-ylamino)pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-(pyridin-4-ylamino)pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-(pyridin-4-ylamino)pyrimidine-5-carbonitrile is N#Cc1c(Nc2ccncc2)nc(SCc2nc3ccccc3[nH]2)nc1-c1ccccc1.
What is the InChIKey of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-(pyridin-4-ylamino)pyrimidine-5-carbonitrile?
The InChIKey is ATOUUAVFBCLPCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17N7S/c25-14-18-22(16-6-2-1-3-7-16)30-24(31-23(18)27-17-10-12-26-13-11-17)32-15-21-28-19-8-4-5-9-20(19)29-21/h1-13H,15H2,(H,28,29)(H,26,27,30,31).
What are the key properties of 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-(pyridin-4-ylamino)pyrimidine-5-carbonitrile?
2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-(pyridin-4-ylamino)pyrimidine-5-carbonitrile has a molecular weight of 435.52 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-ylmethylsulfanyl)-4-phenyl-6-(pyridin-4-ylamino)pyrimidine-5-carbonitrile is sourced from PubChem (CID 46703460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).