6-(4-fluorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid

C28H30FN5O2 — CID 90317717

IUPAC6-(4-fluorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid
SMILESCC1CCC(Cn2c(-c3cc(C(C)C)ccn3)nc3nc(C(=O)O)nc(-c4ccc(F)cc4)c32)CC1
InChIInChI=1S/C28H30FN5O2/c1-16(2)20-12-13-30-22(14-20)27-33-25-24(34(27)15-18-6-4-17(3)5-7-18)23(31-26(32-25)28(35)36)19-8-10-21(29)11-9-19/h8-14,16-18H,4-7,15H2,1-3H3,(H,35,36)
InChIKeyAWQNQMVNCBAOBG-UHFFFAOYSA-N
MW487.58 g/mol
LogP6.34
Rot. Bonds6

About 6-(4-fluorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid

6-(4-fluorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid (PubChem CID 90317717) has the molecular formula C28H30FN5O2 and a molecular weight of 487.58 g/mol. Its IUPAC name is 6-(4-fluorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid.

Molecular Properties

Compound Name6-(4-fluorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid
PubChem CID90317717
Molecular FormulaC28H30FN5O2
Molecular Weight487.58 g/mol
Exact Mass487.24
IUPAC Name6-(4-fluorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid
SMILESCC1CCC(Cn2c(-c3cc(C(C)C)ccn3)nc3nc(C(=O)O)nc(-c4ccc(F)cc4)c32)CC1
InChIInChI=1S/C28H30FN5O2/c1-16(2)20-12-13-30-22(14-20)27-33-25-24(34(27)15-18-6-4-17(3)5-7-18)23(31-26(32-25)28(35)36)19-8-10-21(29)11-9-19/h8-14,16-18H,4-7,15H2,1-3H3,(H,35,36)
InChIKeyAWQNQMVNCBAOBG-UHFFFAOYSA-N
XLogP6.34
TPSA93.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.58
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 6-(4-fluorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(4-fluorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid?
The IUPAC name of 6-(4-fluorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid (CID 90317717) is 6-(4-fluorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid.
What is the SMILES notation for 6-(4-fluorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid?
The canonical SMILES for 6-(4-fluorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid is CC1CCC(Cn2c(-c3cc(C(C)C)ccn3)nc3nc(C(=O)O)nc(-c4ccc(F)cc4)c32)CC1.
What is the InChIKey of 6-(4-fluorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid?
The InChIKey is AWQNQMVNCBAOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN5O2/c1-16(2)20-12-13-30-22(14-20)27-33-25-24(34(27)15-18-6-4-17(3)5-7-18)23(31-26(32-25)28(35)36)19-8-10-21(29)11-9-19/h8-14,16-18H,4-7,15H2,1-3H3,(H,35,36).
What are the key properties of 6-(4-fluorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid?
6-(4-fluorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid has a molecular weight of 487.58 g/mol, XLogP of 6.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-fluorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid is sourced from PubChem (CID 90317717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).