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

C29H46N6O2 — CID 90325047

IUPAC6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[2-(2-methylpropyl)piperidin-1-yl]purine-2-carboxylic acid
SMILESCC(C)CC1CCCCN1c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C29H46N6O2/c1-18(2)16-23-10-5-6-15-34(23)29-33-26-24(35(29)17-21-13-11-19(3)12-14-21)25(31-27(32-26)28(36)37)30-20(4)22-8-7-9-22/h18-23H,5-17H2,1-4H3,(H,36,37)(H,30,31,32)/t19?,20-,21?,23?/m1/s1
InChIKeyFLEHUWSFTUCFDW-USFSBILMSA-N
MW510.73 g/mol
LogP6.36
Rot. Bonds9

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

6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[2-(2-methylpropyl)piperidin-1-yl]purine-2-carboxylic acid (PubChem CID 90325047) has the molecular formula C29H46N6O2 and a molecular weight of 510.73 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[2-(2-methylpropyl)piperidin-1-yl]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[2-(2-methylpropyl)piperidin-1-yl]purine-2-carboxylic acid
PubChem CID90325047
Molecular FormulaC29H46N6O2
Molecular Weight510.73 g/mol
Exact Mass510.37
IUPAC Name6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[2-(2-methylpropyl)piperidin-1-yl]purine-2-carboxylic acid
SMILESCC(C)CC1CCCCN1c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C29H46N6O2/c1-18(2)16-23-10-5-6-15-34(23)29-33-26-24(35(29)17-21-13-11-19(3)12-14-21)25(31-27(32-26)28(36)37)30-20(4)22-8-7-9-22/h18-23H,5-17H2,1-4H3,(H,36,37)(H,30,31,32)/t19?,20-,21?,23?/m1/s1
InChIKeyFLEHUWSFTUCFDW-USFSBILMSA-N
XLogP6.36
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.73
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[2-(2-methylpropyl)piperidin-1-yl]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

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-(isopentylamino)-2-(pentylamino)-9H-purin-9-yl)acetic acid
CID 53320436
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
6-{[(1r)-1-Cyclobutylethyl]amino}-8-(1-ethyl-4-methylpiperidin-2-yl)-7-[(trans-4-methylcyclohexyl)methyl]-7h-purine-2-carboxylic acid
CID 90320217
6-{[(1r)-1-Cyclobutylethyl]amino}-8-(2-cyclohexylpiperidin-1-yl)-7-[(trans-4-methylcyclohexyl) methyl]-7h-purine-2-carboxylic acid
CID 90325043
6-{[(1r)-1-Cyclobutylethyl]amino}-8-(2-ethylpiperidin-1-yl)-7-[(trans-4-methylcyclohexyl) methyl]-7h-purine-2-carboxylic acid
CID 90325063
8-(8-Azabicyclo[3.2.1]oct-8-yl)-6-{[(1r)-1-cyclobutylethyl]amino}-7-[(trans-4-methylcyclohexyl) methyl]-7h-purine-2-carboxylic acid
CID 90325126
6-{[(1r)-1-Cyclobutylethyl]amino}-7-[(trans-4-methylcyclohexyl) methyl]-8-(octahydroquinolin-1(2h)-yl)-7h-purine-2-carboxylic acid
CID 90325257

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[2-(2-methylpropyl)piperidin-1-yl]purine-2-carboxylic acid?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[2-(2-methylpropyl)piperidin-1-yl]purine-2-carboxylic acid (CID 90325047) is 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[2-(2-methylpropyl)piperidin-1-yl]purine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[2-(2-methylpropyl)piperidin-1-yl]purine-2-carboxylic acid?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[2-(2-methylpropyl)piperidin-1-yl]purine-2-carboxylic acid is CC(C)CC1CCCCN1c1nc2nc(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-[2-(2-methylpropyl)piperidin-1-yl]purine-2-carboxylic acid?
The InChIKey is FLEHUWSFTUCFDW-USFSBILMSA-N. The full InChI is InChI=1S/C29H46N6O2/c1-18(2)16-23-10-5-6-15-34(23)29-33-26-24(35(29)17-21-13-11-19(3)12-14-21)25(31-27(32-26)28(36)37)30-20(4)22-8-7-9-22/h18-23H,5-17H2,1-4H3,(H,36,37)(H,30,31,32)/t19?,20-,21?,23?/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[2-(2-methylpropyl)piperidin-1-yl]purine-2-carboxylic acid?
6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[2-(2-methylpropyl)piperidin-1-yl]purine-2-carboxylic acid has a molecular weight of 510.73 g/mol, XLogP of 6.36, 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-[2-(2-methylpropyl)piperidin-1-yl]purine-2-carboxylic acid is sourced from PubChem (CID 90325047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).