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

C27H26ClN5 — CID 118511902

IUPAC7-benzyl-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carbonitrile
SMILESCC1CCC(Cn2cc(Cc3ccccc3)c3nc(C#N)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C27H26ClN5/c1-18-7-9-20(10-8-18)16-33-17-22(11-19-5-3-2-4-6-19)26-27(33)25(31-24(13-29)32-26)21-12-23(28)15-30-14-21/h2-6,12,14-15,17-18,20H,7-11,16H2,1H3
InChIKeyATSZTMCJLRIOKV-UHFFFAOYSA-N
MW455.99 g/mol
LogP6.44
Rot. Bonds5

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

7-benzyl-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carbonitrile (PubChem CID 118511902) has the molecular formula C27H26ClN5 and a molecular weight of 455.99 g/mol. Its IUPAC name is 7-benzyl-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name7-benzyl-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carbonitrile
PubChem CID118511902
Molecular FormulaC27H26ClN5
Molecular Weight455.99 g/mol
Exact Mass455.19
IUPAC Name7-benzyl-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carbonitrile
SMILESCC1CCC(Cn2cc(Cc3ccccc3)c3nc(C#N)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C27H26ClN5/c1-18-7-9-20(10-8-18)16-33-17-22(11-19-5-3-2-4-6-19)26-27(33)25(31-24(13-29)32-26)21-12-23(28)15-30-14-21/h2-6,12,14-15,17-18,20H,7-11,16H2,1H3
InChIKeyATSZTMCJLRIOKV-UHFFFAOYSA-N
XLogP6.44
TPSA67.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.99
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-phenylpyrrolo[3,2-d]pyrimidine-2-carbonitrile
CID 118511893
7-butyl-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carboxylic acid
CID 90241635
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
4-(5-chloro-3-pyridinyl)-2-[(R)-ethoxy(phenyl)methyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile
CID 90237199
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
(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
4-(5-chloro-3-pyridinyl)-2-(2-ethynylpyrrolidin-1-yl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile
CID 90235977
2-[(4aR,7aR)-4-acetyl-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyrazin-1-yl]-4-(5-chloro-3-pyridinyl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile
CID 86724564
6-(3-chlorophenyl)-7-[[4-(trifluoromethyl)cyclohexyl]methyl]purine-2-carbonitrile
CID 118590255

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carbonitrile?
The IUPAC name of 7-benzyl-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carbonitrile (CID 118511902) is 7-benzyl-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carbonitrile.
What is the SMILES notation for 7-benzyl-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carbonitrile?
The canonical SMILES for 7-benzyl-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carbonitrile is CC1CCC(Cn2cc(Cc3ccccc3)c3nc(C#N)nc(-c4cncc(Cl)c4)c32)CC1.
What is the InChIKey of 7-benzyl-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carbonitrile?
The InChIKey is ATSZTMCJLRIOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN5/c1-18-7-9-20(10-8-18)16-33-17-22(11-19-5-3-2-4-6-19)26-27(33)25(31-24(13-29)32-26)21-12-23(28)15-30-14-21/h2-6,12,14-15,17-18,20H,7-11,16H2,1H3.
What are the key properties of 7-benzyl-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carbonitrile?
7-benzyl-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carbonitrile has a molecular weight of 455.99 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-benzyl-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 118511902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).