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

C21H23N5O — CID 44568769

IUPAC7-(2-cyclohexylethyl)-6-(pyridin-2-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESN#Cc1ncc2cc(COc3ccccn3)n(CCC3CCCCC3)c2n1
InChIInChI=1S/C21H23N5O/c22-13-19-24-14-17-12-18(15-27-20-8-4-5-10-23-20)26(21(17)25-19)11-9-16-6-2-1-3-7-16/h4-5,8,10,12,14,16H,1-3,6-7,9,11,15H2
InChIKeyAQSMXTCYTUNCFB-UHFFFAOYSA-N
MW361.45 g/mol
LogP4.25
Rot. Bonds6

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

7-(2-cyclohexylethyl)-6-(pyridin-2-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile (PubChem CID 44568769) has the molecular formula C21H23N5O and a molecular weight of 361.45 g/mol. Its IUPAC name is 7-(2-cyclohexylethyl)-6-(pyridin-2-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name7-(2-cyclohexylethyl)-6-(pyridin-2-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
PubChem CID44568769
Molecular FormulaC21H23N5O
Molecular Weight361.45 g/mol
Exact Mass361.19
IUPAC Name7-(2-cyclohexylethyl)-6-(pyridin-2-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESN#Cc1ncc2cc(COc3ccccn3)n(CCC3CCCCC3)c2n1
InChIInChI=1S/C21H23N5O/c22-13-19-24-14-17-12-18(15-27-20-8-4-5-10-23-20)26(21(17)25-19)11-9-16-6-2-1-3-7-16/h4-5,8,10,12,14,16H,1-3,6-7,9,11,15H2
InChIKeyAQSMXTCYTUNCFB-UHFFFAOYSA-N
XLogP4.25
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.45
LogP ≤ 54.25
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-2-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The IUPAC name of 7-(2-cyclohexylethyl)-6-(pyridin-2-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile (CID 44568769) is 7-(2-cyclohexylethyl)-6-(pyridin-2-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile.
What is the SMILES notation for 7-(2-cyclohexylethyl)-6-(pyridin-2-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The canonical SMILES for 7-(2-cyclohexylethyl)-6-(pyridin-2-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile is N#Cc1ncc2cc(COc3ccccn3)n(CCC3CCCCC3)c2n1.
What is the InChIKey of 7-(2-cyclohexylethyl)-6-(pyridin-2-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The InChIKey is AQSMXTCYTUNCFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O/c22-13-19-24-14-17-12-18(15-27-20-8-4-5-10-23-20)26(21(17)25-19)11-9-16-6-2-1-3-7-16/h4-5,8,10,12,14,16H,1-3,6-7,9,11,15H2.
What are the key properties of 7-(2-cyclohexylethyl)-6-(pyridin-2-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
7-(2-cyclohexylethyl)-6-(pyridin-2-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile has a molecular weight of 361.45 g/mol, XLogP of 4.25, 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-2-yloxymethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 44568769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).