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

C21H23ClN4 — CID 44568638

IUPAC6-[(4-chlorophenyl)methyl]-7-(4,4-dimethylpentyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESCC(C)(C)CCCn1c(Cc2ccc(Cl)cc2)cc2cnc(C#N)nc21
InChIInChI=1S/C21H23ClN4/c1-21(2,3)9-4-10-26-18(11-15-5-7-17(22)8-6-15)12-16-14-24-19(13-23)25-20(16)26/h5-8,12,14H,4,9-11H2,1-3H3
InChIKeyPHDAPWSITYILFC-UHFFFAOYSA-N
MW366.90 g/mol
LogP5.37
Rot. Bonds5

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

6-[(4-chlorophenyl)methyl]-7-(4,4-dimethylpentyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile (PubChem CID 44568638) has the molecular formula C21H23ClN4 and a molecular weight of 366.90 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methyl]-7-(4,4-dimethylpentyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methyl]-7-(4,4-dimethylpentyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
PubChem CID44568638
Molecular FormulaC21H23ClN4
Molecular Weight366.90 g/mol
Exact Mass366.16
IUPAC Name6-[(4-chlorophenyl)methyl]-7-(4,4-dimethylpentyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile
SMILESCC(C)(C)CCCn1c(Cc2ccc(Cl)cc2)cc2cnc(C#N)nc21
InChIInChI=1S/C21H23ClN4/c1-21(2,3)9-4-10-26-18(11-15-5-7-17(22)8-6-15)12-16-14-24-19(13-23)25-20(16)26/h5-8,12,14H,4,9-11H2,1-3H3
InChIKeyPHDAPWSITYILFC-UHFFFAOYSA-N
XLogP5.37
TPSA54.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.90
LogP ≤ 55.37
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-(4,4-dimethylpentyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The IUPAC name of 6-[(4-chlorophenyl)methyl]-7-(4,4-dimethylpentyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile (CID 44568638) is 6-[(4-chlorophenyl)methyl]-7-(4,4-dimethylpentyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile.
What is the SMILES notation for 6-[(4-chlorophenyl)methyl]-7-(4,4-dimethylpentyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The canonical SMILES for 6-[(4-chlorophenyl)methyl]-7-(4,4-dimethylpentyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile is CC(C)(C)CCCn1c(Cc2ccc(Cl)cc2)cc2cnc(C#N)nc21.
What is the InChIKey of 6-[(4-chlorophenyl)methyl]-7-(4,4-dimethylpentyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
The InChIKey is PHDAPWSITYILFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4/c1-21(2,3)9-4-10-26-18(11-15-5-7-17(22)8-6-15)12-16-14-24-19(13-23)25-20(16)26/h5-8,12,14H,4,9-11H2,1-3H3.
What are the key properties of 6-[(4-chlorophenyl)methyl]-7-(4,4-dimethylpentyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile?
6-[(4-chlorophenyl)methyl]-7-(4,4-dimethylpentyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile has a molecular weight of 366.90 g/mol, XLogP of 5.37, 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-(4,4-dimethylpentyl)pyrrolo[2,3-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 44568638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).