6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid

C27H26ClF2N5O2 — CID 90325346

IUPAC6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
SMILESCC1CCC(Cn2c(C(C)(F)c3ccccc3F)nc3nc(C(=O)O)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C27H26ClF2N5O2/c1-15-7-9-16(10-8-15)14-35-22-21(17-11-18(28)13-31-12-17)32-24(25(36)37)33-23(22)34-26(35)27(2,30)19-5-3-4-6-20(19)29/h3-6,11-13,15-16H,7-10,14H2,1-2H3,(H,36,37)
InChIKeyVKSZBMNCNZFIIR-UHFFFAOYSA-N
MW525.99 g/mol
LogP6.44
Rot. Bonds6

About 6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid

6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid (PubChem CID 90325346) has the molecular formula C27H26ClF2N5O2 and a molecular weight of 525.99 g/mol. Its IUPAC name is 6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
PubChem CID90325346
Molecular FormulaC27H26ClF2N5O2
Molecular Weight525.99 g/mol
Exact Mass525.17
IUPAC Name6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
SMILESCC1CCC(Cn2c(C(C)(F)c3ccccc3F)nc3nc(C(=O)O)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C27H26ClF2N5O2/c1-15-7-9-16(10-8-15)14-35-22-21(17-11-18(28)13-31-12-17)32-24(25(36)37)33-23(22)34-26(35)27(2,30)19-5-3-4-6-20(19)29/h3-6,11-13,15-16H,7-10,14H2,1-2H3,(H,36,37)
InChIKeyVKSZBMNCNZFIIR-UHFFFAOYSA-N
XLogP6.44
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.99
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
The IUPAC name of 6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid (CID 90325346) is 6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid.
What is the SMILES notation for 6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
The canonical SMILES for 6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid is CC1CCC(Cn2c(C(C)(F)c3ccccc3F)nc3nc(C(=O)O)nc(-c4cncc(Cl)c4)c32)CC1.
What is the InChIKey of 6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
The InChIKey is VKSZBMNCNZFIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClF2N5O2/c1-15-7-9-16(10-8-15)14-35-22-21(17-11-18(28)13-31-12-17)32-24(25(36)37)33-23(22)34-26(35)27(2,30)19-5-3-4-6-20(19)29/h3-6,11-13,15-16H,7-10,14H2,1-2H3,(H,36,37).
What are the key properties of 6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid has a molecular weight of 525.99 g/mol, XLogP of 6.44, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90325346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).