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

C22H23ClN4 — CID 44568640

IUPAC6-[(4-chlorophenyl)methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESN#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CCC3CCCCC3)c2n1
InChIInChI=1S/C22H23ClN4/c23-19-8-6-17(7-9-19)12-20-13-18-15-25-21(14-24)26-22(18)27(20)11-10-16-4-2-1-3-5-16/h6-9,13,15-16H,1-5,10-12H2
InChIKeyFTEBHYTXXKJNBZ-UHFFFAOYSA-N
MW378.91 g/mol
LogP5.52
Rot. Bonds5

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

6-[(4-chlorophenyl)methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile (PubChem CID 44568640) has the molecular formula C22H23ClN4 and a molecular weight of 378.91 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
PubChem CID44568640
Molecular FormulaC22H23ClN4
Molecular Weight378.91 g/mol
Exact Mass378.16
IUPAC Name6-[(4-chlorophenyl)methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESN#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CCC3CCCCC3)c2n1
InChIInChI=1S/C22H23ClN4/c23-19-8-6-17(7-9-19)12-20-13-18-15-25-21(14-24)26-22(18)27(20)11-10-16-4-2-1-3-5-16/h6-9,13,15-16H,1-5,10-12H2
InChIKeyFTEBHYTXXKJNBZ-UHFFFAOYSA-N
XLogP5.52
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.91
LogP ≤ 55.52
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-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The IUPAC name of 6-[(4-chlorophenyl)methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile (CID 44568640) is 6-[(4-chlorophenyl)methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile.
What is the SMILES notation for 6-[(4-chlorophenyl)methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The canonical SMILES for 6-[(4-chlorophenyl)methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile is N#Cc1ncc2cc(Cc3ccc(Cl)cc3)n(CCC3CCCCC3)c2n1.
What is the InChIKey of 6-[(4-chlorophenyl)methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The InChIKey is FTEBHYTXXKJNBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN4/c23-19-8-6-17(7-9-19)12-20-13-18-15-25-21(14-24)26-22(18)27(20)11-10-16-4-2-1-3-5-16/h6-9,13,15-16H,1-5,10-12H2.
What are the key properties of 6-[(4-chlorophenyl)methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
6-[(4-chlorophenyl)methyl]-7-(2-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile has a molecular weight of 378.91 g/mol, XLogP of 5.52, 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-cyclohexylethyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 44568640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).