6-(1-cyclobutylethylamino)-8-[2-(3-fluorophenyl)pyrrolidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid

C30H39FN6O2 — CID 123887478

IUPAC6-(1-cyclobutylethylamino)-8-[2-(3-fluorophenyl)pyrrolidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
SMILESCC1CCC(Cn2c(N3CCCC3c3cccc(F)c3)nc3nc(C(=O)O)nc(NC(C)C4CCC4)c32)CC1
InChIInChI=1S/C30H39FN6O2/c1-18-11-13-20(14-12-18)17-37-25-26(32-19(2)21-6-3-7-21)33-28(29(38)39)34-27(25)35-30(37)36-15-5-10-24(36)22-8-4-9-23(31)16-22/h4,8-9,16,18-21,24H,3,5-7,10-15,17H2,1-2H3,(H,38,39)(H,32,33,34)
InChIKeyXJHMMKGGAMZEFE-UHFFFAOYSA-N
MW534.68 g/mol
LogP6.43
Rot. Bonds8

About 6-(1-cyclobutylethylamino)-8-[2-(3-fluorophenyl)pyrrolidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid

6-(1-cyclobutylethylamino)-8-[2-(3-fluorophenyl)pyrrolidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid (PubChem CID 123887478) has the molecular formula C30H39FN6O2 and a molecular weight of 534.68 g/mol. Its IUPAC name is 6-(1-cyclobutylethylamino)-8-[2-(3-fluorophenyl)pyrrolidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-(1-cyclobutylethylamino)-8-[2-(3-fluorophenyl)pyrrolidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
PubChem CID123887478
Molecular FormulaC30H39FN6O2
Molecular Weight534.68 g/mol
Exact Mass534.31
IUPAC Name6-(1-cyclobutylethylamino)-8-[2-(3-fluorophenyl)pyrrolidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
SMILESCC1CCC(Cn2c(N3CCCC3c3cccc(F)c3)nc3nc(C(=O)O)nc(NC(C)C4CCC4)c32)CC1
InChIInChI=1S/C30H39FN6O2/c1-18-11-13-20(14-12-18)17-37-25-26(32-19(2)21-6-3-7-21)33-28(29(38)39)34-27(25)35-30(37)36-15-5-10-24(36)22-8-4-9-23(31)16-22/h4,8-9,16,18-21,24H,3,5-7,10-15,17H2,1-2H3,(H,38,39)(H,32,33,34)
InChIKeyXJHMMKGGAMZEFE-UHFFFAOYSA-N
XLogP6.43
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.68
LogP ≤ 56.43
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-(4-fluorophenyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
CID 123786624
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]-8-(4-ethyl-2-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
CID 90320007
6-(1-cyclobutylethylamino)-7-[(4-ethylcyclohexyl)methyl]-8-(3-methylphenyl)purine-2-carboxylic acid
CID 123824384
6-[[(1R)-1-cyclobutylethyl]amino]-N'-hydroxy-8-[methoxy(phenyl)methyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidamide
CID 137182945
6-[[(1R)-1-cyclobutylethyl]amino]-8-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90325630
3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(3-fluorophenyl)piperidin-1-yl]-7-[[4-(trifluoromethyl)phenyl]methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
CID 134819338
6-[[(1R)-1-cyclobutylethyl]amino]-8-(3-phenylpiperidin-1-yl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 90317711

Frequently Asked Questions

What is the IUPAC name of 6-(1-cyclobutylethylamino)-8-[2-(3-fluorophenyl)pyrrolidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
The IUPAC name of 6-(1-cyclobutylethylamino)-8-[2-(3-fluorophenyl)pyrrolidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid (CID 123887478) is 6-(1-cyclobutylethylamino)-8-[2-(3-fluorophenyl)pyrrolidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid.
What is the SMILES notation for 6-(1-cyclobutylethylamino)-8-[2-(3-fluorophenyl)pyrrolidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
The canonical SMILES for 6-(1-cyclobutylethylamino)-8-[2-(3-fluorophenyl)pyrrolidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid is CC1CCC(Cn2c(N3CCCC3c3cccc(F)c3)nc3nc(C(=O)O)nc(NC(C)C4CCC4)c32)CC1.
What is the InChIKey of 6-(1-cyclobutylethylamino)-8-[2-(3-fluorophenyl)pyrrolidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
The InChIKey is XJHMMKGGAMZEFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39FN6O2/c1-18-11-13-20(14-12-18)17-37-25-26(32-19(2)21-6-3-7-21)33-28(29(38)39)34-27(25)35-30(37)36-15-5-10-24(36)22-8-4-9-23(31)16-22/h4,8-9,16,18-21,24H,3,5-7,10-15,17H2,1-2H3,(H,38,39)(H,32,33,34).
What are the key properties of 6-(1-cyclobutylethylamino)-8-[2-(3-fluorophenyl)pyrrolidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
6-(1-cyclobutylethylamino)-8-[2-(3-fluorophenyl)pyrrolidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid has a molecular weight of 534.68 g/mol, XLogP of 6.43, 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-(3-fluorophenyl)pyrrolidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid is sourced from PubChem (CID 123887478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).