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

C29H28ClFN8O2 — CID 134819721

IUPAC2-[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
SMILESCC1CCC(Cn2c(C(C)(F)c3ccccc3C#N)nc3nc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C29H28ClFN8O2/c1-16-7-9-17(10-8-16)15-39-23-22(19-11-20(30)14-33-13-19)34-25(26-37-28(40)41-38-26)35-24(23)36-27(39)29(2,31)21-6-4-3-5-18(21)12-32/h3-6,11,13-14,16-17,26,38H,7-10,15H2,1-2H3,(H,37,40)
InChIKeyPDKJNHJQQCDLMN-UHFFFAOYSA-N
MW575.05 g/mol
LogP5.72
Rot. Bonds6

About 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

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 (PubChem CID 134819721) has the molecular formula C29H28ClFN8O2 and a molecular weight of 575.05 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID134819721
Molecular FormulaC29H28ClFN8O2
Molecular Weight575.05 g/mol
Exact Mass574.20
IUPAC Name2-[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
SMILESCC1CCC(Cn2c(C(C)(F)c3ccccc3C#N)nc3nc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C29H28ClFN8O2/c1-16-7-9-17(10-8-16)15-39-23-22(19-11-20(30)14-33-13-19)34-25(26-37-28(40)41-38-26)35-24(23)36-27(39)29(2,31)21-6-4-3-5-18(21)12-32/h3-6,11,13-14,16-17,26,38H,7-10,15H2,1-2H3,(H,37,40)
InChIKeyPDKJNHJQQCDLMN-UHFFFAOYSA-N
XLogP5.72
TPSA130.64 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.05
LogP ≤ 55.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

3-[6-(5-chloro-3-pyridinyl)-8-(2-fluoro-3,3-dimethylbutan-2-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
CID 134819709
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
3-[4-(5-chloro-3-pyridinyl)-2-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
CID 90684200
3-[6-(3-chlorophenyl)-8-[1-hydroxy-1-(oxan-4-yl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
CID 134819676
6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile
CID 118558852
3-[6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]-8-[2-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolidin-1-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
CID 134819540
3-[6-(3-chlorophenyl)-8-[(2R,3R)-2,3-dimethylmorpholin-4-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
CID 134819517
3-[7-[(4-methylcyclohexyl)methyl]-6-(5-methyl-3-pyridinyl)-8-[(3R)-3-phenylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
CID 134819526
6-(5-chloro-3-pyridinyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-fluoro-1-(2-fluorophenyl)ethyl]purine-2-carboxylic acid
CID 134468686
3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-fluoro-1-pyridin-2-ylethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
CID 134819618
3-[4-(5-chloro-3-pyridinyl)-2-[1-(3-fluoro-2-pyridinyl)ethyl]-3-[(4-methylcyclohexyl)methyl]imidazo[4,5-c]pyridin-6-yl]-1,2,4-oxadiazolidin-5-one
CID 90684205
6-(5-chloro-3-pyridinyl)-8-[1-(2-fluorophenyl)ethenyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carbonitrile
CID 118558917

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCC(Cn2c(C(C)(F)c3ccccc3C#N)nc3nc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1.
What is the InChIKey of 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?
The InChIKey is PDKJNHJQQCDLMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN8O2/c1-16-7-9-17(10-8-16)15-39-23-22(19-11-20(30)14-33-13-19)34-25(26-37-28(40)41-38-26)35-24(23)36-27(39)29(2,31)21-6-4-3-5-18(21)12-32/h3-6,11,13-14,16-17,26,38H,7-10,15H2,1-2H3,(H,37,40).
What are the key properties of 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?
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 has a molecular weight of 575.05 g/mol, XLogP of 5.72, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 134819721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).