6-[(4-chlorophenyl)methyl]-7-(2-cyclopentylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile

C21H21ClN4 — CID 44568669

IUPAC6-[(4-chlorophenyl)methyl]-7-(2-cyclopentylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESN#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CCC3CCCC3)c2n1
InChIInChI=1S/C21H21ClN4/c22-18-7-5-16(6-8-18)11-19-12-17-14-24-20(13-23)25-21(17)26(19)10-9-15-3-1-2-4-15/h5-8,12,14-15H,1-4,9-11H2
InChIKeyMTVNDTARQDTHDY-UHFFFAOYSA-N
MW364.88 g/mol
LogP5.13
Rot. Bonds5

About 6-[(4-chlorophenyl)methyl]-7-(2-cyclopentylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile

6-[(4-chlorophenyl)methyl]-7-(2-cyclopentylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile (PubChem CID 44568669) has the molecular formula C21H21ClN4 and a molecular weight of 364.88 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methyl]-7-(2-cyclopentylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methyl]-7-(2-cyclopentylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
PubChem CID44568669
Molecular FormulaC21H21ClN4
Molecular Weight364.88 g/mol
Exact Mass364.15
IUPAC Name6-[(4-chlorophenyl)methyl]-7-(2-cyclopentylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESN#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CCC3CCCC3)c2n1
InChIInChI=1S/C21H21ClN4/c22-18-7-5-16(6-8-18)11-19-12-17-14-24-20(13-23)25-21(17)26(19)10-9-15-3-1-2-4-15/h5-8,12,14-15H,1-4,9-11H2
InChIKeyMTVNDTARQDTHDY-UHFFFAOYSA-N
XLogP5.13
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.88
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methyl]-7-(2-cyclopentylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The IUPAC name of 6-[(4-chlorophenyl)methyl]-7-(2-cyclopentylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile (CID 44568669) is 6-[(4-chlorophenyl)methyl]-7-(2-cyclopentylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile.
What is the SMILES notation for 6-[(4-chlorophenyl)methyl]-7-(2-cyclopentylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The canonical SMILES for 6-[(4-chlorophenyl)methyl]-7-(2-cyclopentylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile is N#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CCC3CCCC3)c2n1.
What is the InChIKey of 6-[(4-chlorophenyl)methyl]-7-(2-cyclopentylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The InChIKey is MTVNDTARQDTHDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4/c22-18-7-5-16(6-8-18)11-19-12-17-14-24-20(13-23)25-21(17)26(19)10-9-15-3-1-2-4-15/h5-8,12,14-15H,1-4,9-11H2.
What are the key properties of 6-[(4-chlorophenyl)methyl]-7-(2-cyclopentylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
6-[(4-chlorophenyl)methyl]-7-(2-cyclopentylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile has a molecular weight of 364.88 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methyl]-7-(2-cyclopentylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 44568669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).