6-(1-cyclobutylethylamino)-8-[2-(4-fluorophenyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid

C31H41FN6O2 — CID 123786624

IUPAC6-(1-cyclobutylethylamino)-8-[2-(4-fluorophenyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
SMILESCC1CCC(Cn2c(N3CCCCC3c3ccc(F)cc3)nc3nc(C(=O)O)nc(NC(C)C4CCC4)c32)CC1
InChIInChI=1S/C31H41FN6O2/c1-19-9-11-21(12-10-19)18-38-26-27(33-20(2)22-6-5-7-22)34-29(30(39)40)35-28(26)36-31(38)37-17-4-3-8-25(37)23-13-15-24(32)16-14-23/h13-16,19-22,25H,3-12,17-18H2,1-2H3,(H,39,40)(H,33,34,35)
InChIKeyVPBZQLDEBHUVLT-UHFFFAOYSA-N
MW548.71 g/mol
LogP6.82
Rot. Bonds8

About 6-(1-cyclobutylethylamino)-8-[2-(4-fluorophenyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid

6-(1-cyclobutylethylamino)-8-[2-(4-fluorophenyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid (PubChem CID 123786624) has the molecular formula C31H41FN6O2 and a molecular weight of 548.71 g/mol. Its IUPAC name is 6-(1-cyclobutylethylamino)-8-[2-(4-fluorophenyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-(1-cyclobutylethylamino)-8-[2-(4-fluorophenyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
PubChem CID123786624
Molecular FormulaC31H41FN6O2
Molecular Weight548.71 g/mol
Exact Mass548.33
IUPAC Name6-(1-cyclobutylethylamino)-8-[2-(4-fluorophenyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
SMILESCC1CCC(Cn2c(N3CCCCC3c3ccc(F)cc3)nc3nc(C(=O)O)nc(NC(C)C4CCC4)c32)CC1
InChIInChI=1S/C31H41FN6O2/c1-19-9-11-21(12-10-19)18-38-26-27(33-20(2)22-6-5-7-22)34-29(30(39)40)35-28(26)36-31(38)37-17-4-3-8-25(37)23-13-15-24(32)16-14-23/h13-16,19-22,25H,3-12,17-18H2,1-2H3,(H,39,40)(H,33,34,35)
InChIKeyVPBZQLDEBHUVLT-UHFFFAOYSA-N
XLogP6.82
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.71
LogP ≤ 56.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2R)-2-phenylpiperidin-1-yl]purine-2-carboxylic acid
CID 90325661
6-(1-cyclobutylethylamino)-8-[2-(3-fluorophenyl)pyrrolidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
CID 123887478
6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(3-methoxyphenyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
CID 118558646
6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-phenylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90325218
(Z)-[[8-[(2R)-4-acetyl-2-phenylpiperazin-1-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-aminomethylidene]carbamic acid
CID 144678454
6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid
CID 90325336
6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(6-oxo-4-propan-2-ylpiperidin-2-yl)purine-2-carboxylic acid
CID 134819443
6-N-[(1R)-1-cyclobutylethyl]-2-N-methyl-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purine-2,6-diamine
CID 90323180
6-[[(1R)-1-cyclobutylethyl]amino]-8-(4-ethyl-2-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
CID 90320007
6-[[(1R)-1-cyclobutylethyl]amino]-8-cyclohexyl-7-[(4-methylcyclohexyl)methyl]purine-2-carboxamide
CID 118558833
[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethylcyclohexyl)methyl]-8-[2-(2-methylpropyl)piperidin-1-yl]purin-2-yl]methylidene]carbamic acid
CID 123336003
6-(1-cyclobutylethylamino)-7-(cyclohexylmethyl)-8-(2-cyclohexylpiperidin-1-yl)purine-2-carbaldehyde
CID 134467913

Frequently Asked Questions

What is the IUPAC name of 6-(1-cyclobutylethylamino)-8-[2-(4-fluorophenyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
The IUPAC name of 6-(1-cyclobutylethylamino)-8-[2-(4-fluorophenyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid (CID 123786624) is 6-(1-cyclobutylethylamino)-8-[2-(4-fluorophenyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid.
What is the SMILES notation for 6-(1-cyclobutylethylamino)-8-[2-(4-fluorophenyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
The canonical SMILES for 6-(1-cyclobutylethylamino)-8-[2-(4-fluorophenyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid is CC1CCC(Cn2c(N3CCCCC3c3ccc(F)cc3)nc3nc(C(=O)O)nc(NC(C)C4CCC4)c32)CC1.
What is the InChIKey of 6-(1-cyclobutylethylamino)-8-[2-(4-fluorophenyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
The InChIKey is VPBZQLDEBHUVLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FN6O2/c1-19-9-11-21(12-10-19)18-38-26-27(33-20(2)22-6-5-7-22)34-29(30(39)40)35-28(26)36-31(38)37-17-4-3-8-25(37)23-13-15-24(32)16-14-23/h13-16,19-22,25H,3-12,17-18H2,1-2H3,(H,39,40)(H,33,34,35).
What are the key properties of 6-(1-cyclobutylethylamino)-8-[2-(4-fluorophenyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
6-(1-cyclobutylethylamino)-8-[2-(4-fluorophenyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid has a molecular weight of 548.71 g/mol, XLogP of 6.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-cyclobutylethylamino)-8-[2-(4-fluorophenyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid is sourced from PubChem (CID 123786624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).