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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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).