7-(2-cyclohexylethyl)-6-(pyridin-4-ylsulfanylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile

C21H23N5S — CID 44568770

IUPAC7-(2-cyclohexylethyl)-6-(pyridin-4-ylsulfanylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESN#Cc1ncc2cc(CSc3ccncc3)n(CCC3CCCCC3)c2n1
InChIInChI=1S/C21H23N5S/c22-13-20-24-14-17-12-18(15-27-19-6-9-23-10-7-19)26(21(17)25-20)11-8-16-4-2-1-3-5-16/h6-7,9-10,12,14,16H,1-5,8,11,15H2
InChIKeyVMIIBGSXMXRAEG-UHFFFAOYSA-N
MW377.52 g/mol
LogP4.96
Rot. Bonds6

About 7-(2-cyclohexylethyl)-6-(pyridin-4-ylsulfanylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile

7-(2-cyclohexylethyl)-6-(pyridin-4-ylsulfanylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile (PubChem CID 44568770) has the molecular formula C21H23N5S and a molecular weight of 377.52 g/mol. Its IUPAC name is 7-(2-cyclohexylethyl)-6-(pyridin-4-ylsulfanylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name7-(2-cyclohexylethyl)-6-(pyridin-4-ylsulfanylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
PubChem CID44568770
Molecular FormulaC21H23N5S
Molecular Weight377.52 g/mol
Exact Mass377.17
IUPAC Name7-(2-cyclohexylethyl)-6-(pyridin-4-ylsulfanylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESN#Cc1ncc2cc(CSc3ccncc3)n(CCC3CCCCC3)c2n1
InChIInChI=1S/C21H23N5S/c22-13-20-24-14-17-12-18(15-27-19-6-9-23-10-7-19)26(21(17)25-20)11-8-16-4-2-1-3-5-16/h6-7,9-10,12,14,16H,1-5,8,11,15H2
InChIKeyVMIIBGSXMXRAEG-UHFFFAOYSA-N
XLogP4.96
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.52
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(2-cyclohexylethyl)-6-(pyridin-4-ylsulfanylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The IUPAC name of 7-(2-cyclohexylethyl)-6-(pyridin-4-ylsulfanylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile (CID 44568770) is 7-(2-cyclohexylethyl)-6-(pyridin-4-ylsulfanylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile.
What is the SMILES notation for 7-(2-cyclohexylethyl)-6-(pyridin-4-ylsulfanylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The canonical SMILES for 7-(2-cyclohexylethyl)-6-(pyridin-4-ylsulfanylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile is N#Cc1ncc2cc(CSc3ccncc3)n(CCC3CCCCC3)c2n1.
What is the InChIKey of 7-(2-cyclohexylethyl)-6-(pyridin-4-ylsulfanylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The InChIKey is VMIIBGSXMXRAEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5S/c22-13-20-24-14-17-12-18(15-27-19-6-9-23-10-7-19)26(21(17)25-20)11-8-16-4-2-1-3-5-16/h6-7,9-10,12,14,16H,1-5,8,11,15H2.
What are the key properties of 7-(2-cyclohexylethyl)-6-(pyridin-4-ylsulfanylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
7-(2-cyclohexylethyl)-6-(pyridin-4-ylsulfanylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile has a molecular weight of 377.52 g/mol, XLogP of 4.96, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-cyclohexylethyl)-6-(pyridin-4-ylsulfanylmethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 44568770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).