6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(2-methylpropyl)amino]purine-2-carboxylic acid

C25H40N6O2 — CID 118558631

IUPAC6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(2-methylpropyl)amino]purine-2-carboxylic acid
SMILESCC(C)CN(C)c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C25H40N6O2/c1-15(2)13-30(5)25-29-22-20(31(25)14-18-11-9-16(3)10-12-18)21(27-23(28-22)24(32)33)26-17(4)19-7-6-8-19/h15-19H,6-14H2,1-5H3,(H,32,33)(H,26,27,28)/t16?,17-,18?/m1/s1
InChIKeyXNBYXELIJOCOBS-LXPRWKDFSA-N
MW456.64 g/mol
LogP5.04
Rot. Bonds9

About 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(2-methylpropyl)amino]purine-2-carboxylic acid

6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(2-methylpropyl)amino]purine-2-carboxylic acid (PubChem CID 118558631) has the molecular formula C25H40N6O2 and a molecular weight of 456.64 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(2-methylpropyl)amino]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(2-methylpropyl)amino]purine-2-carboxylic acid
PubChem CID118558631
Molecular FormulaC25H40N6O2
Molecular Weight456.64 g/mol
Exact Mass456.32
IUPAC Name6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(2-methylpropyl)amino]purine-2-carboxylic acid
SMILESCC(C)CN(C)c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C25H40N6O2/c1-15(2)13-30(5)25-29-22-20(31(25)14-18-11-9-16(3)10-12-18)21(27-23(28-22)24(32)33)26-17(4)19-7-6-8-19/h15-19H,6-14H2,1-5H3,(H,32,33)(H,26,27,28)/t16?,17-,18?/m1/s1
InChIKeyXNBYXELIJOCOBS-LXPRWKDFSA-N
XLogP5.04
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.64
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(2-methylpropyl)amino]purine-2-carboxylic acid with MolForge

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Related Compounds

2-(6-(cyclohexylamino)-2-(pentylamino)-9H-purin-9-yl)acetic acid
CID 53317800
2-(6-(isobutylamino)-2-(pentylamino)-9H-purin-9-yl)acetic acid
CID 53322971
2-(6-(cyclopentylamino)-2-(pentylamino)-9H-purin-9-yl)acetic acid
CID 53324420
3-[6-{[(1r)-1-Cyclobutylethyl]amino}-7-[(trans-4-methylcyclohexyl)methyl]-8-(2,2,2-trifluoro-1-hydroxy-1-methylethyl)-7h-purin-2-yl]-1,2,4-oxadiazol-5(4h)-one (diastereomer a)
CID 134819621
2-(6-(butyl(methyl)amino)-2-(pentylamino)-9H-purin-9-yl)acetic acid
CID 53317801
2-(6-(isopentylamino)-2-(pentylamino)-9H-purin-9-yl)acetic acid
CID 53320436
2-(6-(isopropylamino)-2-(pentylamino)-9H-purin-9-yl)acetic acid
CID 53324248
2-(6-(ethyl(methyl)amino)-2-(pentylamino)-9H-purin-9-yl)acetic acid
CID 53324421
6-{[(1r)-1-Cyclobutylethyl]amino}-8-(2,2-dimethylpropyl)-7-[(trans-4-methylcyclohexyl)methyl]-7h-purine-2-carboxylic acid
CID 90317654
6-{[(1r)-1-Cyclobutylethyl]amino}-8-methyl-7-[(trans-4-methylcyclohexyl)methyl]-7h-purine-2-carboxylic acid
CID 90318190
6-{[(1r)-1-Cyclobutylethyl]amino}-8-(1,4-dimethylpiperidin-2-yl)-7-[(trans-4-methylcyclohexyl)methyl]-7h-purine-2-carboxylic acid
CID 90319228
6-{[(1r)-1-Cyclobutylethyl]amino}-8-(2,3-dimethylpiperidin-1-yl)-7-[(trans-4-methylcyclohexyl) methyl]-7h-purine-2-carboxylic acid
CID 90320171

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(2-methylpropyl)amino]purine-2-carboxylic acid?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(2-methylpropyl)amino]purine-2-carboxylic acid (CID 118558631) is 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(2-methylpropyl)amino]purine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(2-methylpropyl)amino]purine-2-carboxylic acid?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(2-methylpropyl)amino]purine-2-carboxylic acid is CC(C)CN(C)c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1CC1CCC(C)CC1.
What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(2-methylpropyl)amino]purine-2-carboxylic acid?
The InChIKey is XNBYXELIJOCOBS-LXPRWKDFSA-N. The full InChI is InChI=1S/C25H40N6O2/c1-15(2)13-30(5)25-29-22-20(31(25)14-18-11-9-16(3)10-12-18)21(27-23(28-22)24(32)33)26-17(4)19-7-6-8-19/h15-19H,6-14H2,1-5H3,(H,32,33)(H,26,27,28)/t16?,17-,18?/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(2-methylpropyl)amino]purine-2-carboxylic acid?
6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(2-methylpropyl)amino]purine-2-carboxylic acid has a molecular weight of 456.64 g/mol, XLogP of 5.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(2-methylpropyl)amino]purine-2-carboxylic acid is sourced from PubChem (CID 118558631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).