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

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Related Compounds

4-(2-(4-Fluorophenyl)-7-(1-methylpiperidin-4-yl)imidazo[1,2-a]pyridin-3-yl)pyrimidin-2-amine
CID 9844057
4-(7-(1-Ethylpiperidin-4-yl)-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl)pyrimidin-2-amine
CID 10070518
2-{4-[7-Dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-ylamino}ethanol
CID 24746215
2-{[3-(2-Aminopyrimidin-4-yl)-2-(4-fluorophenyl)-imidazo[1,2-a]pyridin-7-ylmethyl]methylamino}ethanol
CID 24887880
4-(2-(4-Fluorophenyl)-7-{[(2-methoxyethyl)methylamino] methyl}imidazo[1,2-a]pyridin-3-yl)pyrimidin-2-ylamine
CID 24887881
2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]ethanol
CID 44431983
2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]propane-1,3-diol
CID 44431985
(2S)-2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylpropanamide
CID 44431995
4-(7-((dimethylamino)methyl)-2-(4-fluorophenyl)H-imidazo[1,2-a]pyridin-3-yl)-N-phenylpyrimidin-2-amine
CID 44431999
{4-[7-Dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}carbamic acid methyl ester
CID 44444872
(R)-3-Cyclobutyl-2-{(3S,4S)-3-(3-fluoro-phenyl)-4-[4-(6-phenyl-imidazo[1,2-a]pyridin-3-yl)-piperidin-1-ylmethyl]-pyrrolidin-1-yl}-propionic acid
CID 20664149
4-[7-(1-Dimethylaminomethylpropyl)-2-(4-fluorophenyl) imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-ylamine
CID 24887415

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).