6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)ethenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile

C27H24ClFN6 — CID 118558917

IUPAC6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)ethenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile
SMILESC=C(c1ccccc1F)c1nc2nc(C#N)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C27H24ClFN6/c1-16-7-9-18(10-8-16)15-35-25-24(19-11-20(28)14-31-13-19)32-23(12-30)33-26(25)34-27(35)17(2)21-5-3-4-6-22(21)29/h3-6,11,13-14,16,18H,2,7-10,15H2,1H3
InChIKeyXKUGLXKQWBTCPW-UHFFFAOYSA-N
MW486.98 g/mol
LogP6.44
Rot. Bonds5

About 6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)ethenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile

6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)ethenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile (PubChem CID 118558917) has the molecular formula C27H24ClFN6 and a molecular weight of 486.98 g/mol. Its IUPAC name is 6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)ethenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile.

Molecular Properties

Compound Name6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)ethenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile
PubChem CID118558917
Molecular FormulaC27H24ClFN6
Molecular Weight486.98 g/mol
Exact Mass486.17
IUPAC Name6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)ethenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile
SMILESC=C(c1ccccc1F)c1nc2nc(C#N)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C27H24ClFN6/c1-16-7-9-18(10-8-16)15-35-25-24(19-11-20(28)14-31-13-19)32-23(12-30)33-26(25)34-27(35)17(2)21-5-3-4-6-22(21)29/h3-6,11,13-14,16,18H,2,7-10,15H2,1H3
InChIKeyXKUGLXKQWBTCPW-UHFFFAOYSA-N
XLogP6.44
TPSA80.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.98
LogP ≤ 56.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile
CID 118558852
6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]purine-2-carbonitrile
CID 118558581
4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]-7-phenylpyrrolo[3,2-d]pyrimidine-2-carbonitrile
CID 118511893
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-(3-hydroxyprop-1-en-2-yl)-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile
CID 86724587
7-benzyl-4-(5-chloro-3-pyridinyl)-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidine-2-carbonitrile
CID 118511902
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
6-(5-chloro-3-pyridinyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-fluoro-1-(2-fluorophenyl)ethyl]purine-2-carboxylic acid
CID 134468686
[4-(5-chloro-3-pyridinyl)-6-[fluoro-(2-fluorophenyl)methyl]-5-[(4-methylcyclohexyl)methyl]pyrrolo[3,2-d]pyrimidin-2-yl] hydrogen carbonate
CID 130220820
4-(5-chloro-3-pyridinyl)-2-[(R)-ethoxy(phenyl)methyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridine-6-carbonitrile
CID 90237199
2-[1-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)purin-8-yl]-1-methoxyethyl]benzonitrile
CID 136632453
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

Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)ethenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile?
The IUPAC name of 6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)ethenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile (CID 118558917) is 6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)ethenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile.
What is the SMILES notation for 6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)ethenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile?
The canonical SMILES for 6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)ethenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile is C=C(c1ccccc1F)c1nc2nc(C#N)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1.
What is the InChIKey of 6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)ethenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile?
The InChIKey is XKUGLXKQWBTCPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24ClFN6/c1-16-7-9-18(10-8-16)15-35-25-24(19-11-20(28)14-31-13-19)32-23(12-30)33-26(25)34-27(35)17(2)21-5-3-4-6-22(21)29/h3-6,11,13-14,16,18H,2,7-10,15H2,1H3.
What are the key properties of 6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)ethenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile?
6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)ethenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile has a molecular weight of 486.98 g/mol, XLogP of 6.44, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)ethenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile is sourced from PubChem (CID 118558917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).