4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-phenylpyrrolo[3,2-d]pyrimidine-2-carbonitrile

C26H24ClN5 — CID 118511893

IUPAC4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-phenylpyrrolo[3,2-d]pyrimidine-2-carbonitrile
SMILESCC1CCC(Cn2cc(-c3ccccc3)c3nc(C#N)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C26H24ClN5/c1-17-7-9-18(10-8-17)15-32-16-22(19-5-3-2-4-6-19)25-26(32)24(30-23(12-28)31-25)20-11-21(27)14-29-13-20/h2-6,11,13-14,16-18H,7-10,15H2,1H3
InChIKeyGYUJBHVLINBVJB-UHFFFAOYSA-N
MW441.97 g/mol
LogP6.51
Rot. Bonds4

About 4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-phenylpyrrolo[3,2-d]pyrimidine-2-carbonitrile

4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-phenylpyrrolo[3,2-d]pyrimidine-2-carbonitrile (PubChem CID 118511893) has the molecular formula C26H24ClN5 and a molecular weight of 441.97 g/mol. Its IUPAC name is 4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-phenylpyrrolo[3,2-d]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-phenylpyrrolo[3,2-d]pyrimidine-2-carbonitrile
PubChem CID118511893
Molecular FormulaC26H24ClN5
Molecular Weight441.97 g/mol
Exact Mass441.17
IUPAC Name4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-phenylpyrrolo[3,2-d]pyrimidine-2-carbonitrile
SMILESCC1CCC(Cn2cc(-c3ccccc3)c3nc(C#N)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C26H24ClN5/c1-17-7-9-18(10-8-17)15-32-16-22(19-5-3-2-4-6-19)25-26(32)24(30-23(12-28)31-25)20-11-21(27)14-29-13-20/h2-6,11,13-14,16-18H,7-10,15H2,1H3
InChIKeyGYUJBHVLINBVJB-UHFFFAOYSA-N
XLogP6.51
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.97
LogP ≤ 56.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

7-benzyl-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carbonitrile
CID 118511902
6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)ethenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile
CID 118558917
6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile
CID 118558852
7-butyl-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid
CID 90241635
4-(5-chloro-3-pyridinyl)-2-(3-hydroxyprop-1-en-2-yl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile
CID 86724587
4-(5-chloro-3-pyridinyl)-2-[(R)-ethoxy(phenyl)methyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile
CID 90237199
6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]purine-2-carbonitrile
CID 118558581
6-(3-chlorophenyl)-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purine-2-carbonitrile
CID 118590255
(2S)-1-[4-(5-chloro-3-pyridinyl)-6-cyano-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-2-yl]pyrrolidine-2-carboxylic acid
CID 86724537
4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]-2-[methyl(2,2,2-trifluoroethyl)amino]imidazo[4,5-c]pyridine-6-carbonitrile
CID 86724534
2-chloro-8-[chloro-(2-fluorophenyl)methyl]-6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purine
CID 90317629
2-[1-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-2-(5-oxo-1,2,4-oxadiazolidin-3-yl)purin-8-yl]-1-fluoroethyl]benzonitrile
CID 134819721

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-phenylpyrrolo[3,2-d]pyrimidine-2-carbonitrile?
The IUPAC name of 4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-phenylpyrrolo[3,2-d]pyrimidine-2-carbonitrile (CID 118511893) is 4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-phenylpyrrolo[3,2-d]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-phenylpyrrolo[3,2-d]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-phenylpyrrolo[3,2-d]pyrimidine-2-carbonitrile is CC1CCC(Cn2cc(-c3ccccc3)c3nc(C#N)nc(-c4cncc(Cl)c4)c32)CC1.
What is the InChIKey of 4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-phenylpyrrolo[3,2-d]pyrimidine-2-carbonitrile?
The InChIKey is GYUJBHVLINBVJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN5/c1-17-7-9-18(10-8-17)15-32-16-22(19-5-3-2-4-6-19)25-26(32)24(30-23(12-28)31-25)20-11-21(27)14-29-13-20/h2-6,11,13-14,16-18H,7-10,15H2,1H3.
What are the key properties of 4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-phenylpyrrolo[3,2-d]pyrimidine-2-carbonitrile?
4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-phenylpyrrolo[3,2-d]pyrimidine-2-carbonitrile has a molecular weight of 441.97 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-phenylpyrrolo[3,2-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 118511893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).