6-[(4-chlorophenyl)methyl]-7-(2-piperidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile

C21H22ClN5 — CID 44568715

IUPAC6-[(4-chlorophenyl)methyl]-7-(2-piperidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESN#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CCN3CCCCC3)c2n1
InChIInChI=1S/C21H22ClN5/c22-18-6-4-16(5-7-18)12-19-13-17-15-24-20(14-23)25-21(17)27(19)11-10-26-8-2-1-3-9-26/h4-7,13,15H,1-3,8-12H2
InChIKeyJGJYMHKQTUZDAV-UHFFFAOYSA-N
MW379.90 g/mol
LogP4.03
Rot. Bonds5

About 6-[(4-chlorophenyl)methyl]-7-(2-piperidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile

6-[(4-chlorophenyl)methyl]-7-(2-piperidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile (PubChem CID 44568715) has the molecular formula C21H22ClN5 and a molecular weight of 379.90 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methyl]-7-(2-piperidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methyl]-7-(2-piperidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
PubChem CID44568715
Molecular FormulaC21H22ClN5
Molecular Weight379.90 g/mol
Exact Mass379.16
IUPAC Name6-[(4-chlorophenyl)methyl]-7-(2-piperidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESN#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CCN3CCCCC3)c2n1
InChIInChI=1S/C21H22ClN5/c22-18-6-4-16(5-7-18)12-19-13-17-15-24-20(14-23)25-21(17)27(19)11-10-26-8-2-1-3-9-26/h4-7,13,15H,1-3,8-12H2
InChIKeyJGJYMHKQTUZDAV-UHFFFAOYSA-N
XLogP4.03
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.90
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methyl]-7-(2-piperidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The IUPAC name of 6-[(4-chlorophenyl)methyl]-7-(2-piperidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile (CID 44568715) is 6-[(4-chlorophenyl)methyl]-7-(2-piperidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile.
What is the SMILES notation for 6-[(4-chlorophenyl)methyl]-7-(2-piperidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The canonical SMILES for 6-[(4-chlorophenyl)methyl]-7-(2-piperidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile is N#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CCN3CCCCC3)c2n1.
What is the InChIKey of 6-[(4-chlorophenyl)methyl]-7-(2-piperidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The InChIKey is JGJYMHKQTUZDAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5/c22-18-6-4-16(5-7-18)12-19-13-17-15-24-20(14-23)25-21(17)27(19)11-10-26-8-2-1-3-9-26/h4-7,13,15H,1-3,8-12H2.
What are the key properties of 6-[(4-chlorophenyl)methyl]-7-(2-piperidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
6-[(4-chlorophenyl)methyl]-7-(2-piperidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile has a molecular weight of 379.90 g/mol, XLogP of 4.03, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methyl]-7-(2-piperidin-1-ylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 44568715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).