6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(3-methoxyphenyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid

C32H44N6O3 — CID 118558646

IUPAC6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(3-methoxyphenyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
SMILESCOc1cccc(C2CCCCN2c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2CC2CCC(C)CC2)c1
InChIInChI=1S/C32H44N6O3/c1-20-13-15-22(16-14-20)19-38-27-28(33-21(2)23-8-6-9-23)34-30(31(39)40)35-29(27)36-32(38)37-17-5-4-12-26(37)24-10-7-11-25(18-24)41-3/h7,10-11,18,20-23,26H,4-6,8-9,12-17,19H2,1-3H3,(H,39,40)(H,33,34,35)/t20?,21-,22?,26?/m1/s1
InChIKeyNMNBDEIMZIXVFE-PBPVNEIASA-N
MW560.74 g/mol
LogP6.69
Rot. Bonds9

About 6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(3-methoxyphenyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid

6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(3-methoxyphenyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid (PubChem CID 118558646) has the molecular formula C32H44N6O3 and a molecular weight of 560.74 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(3-methoxyphenyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(3-methoxyphenyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
PubChem CID118558646
Molecular FormulaC32H44N6O3
Molecular Weight560.74 g/mol
Exact Mass560.35
IUPAC Name6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(3-methoxyphenyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
SMILESCOc1cccc(C2CCCCN2c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2CC2CCC(C)CC2)c1
InChIInChI=1S/C32H44N6O3/c1-20-13-15-22(16-14-20)19-38-27-28(33-21(2)23-8-6-9-23)34-30(31(39)40)35-29(27)36-32(38)37-17-5-4-12-26(37)24-10-7-11-25(18-24)41-3/h7,10-11,18,20-23,26H,4-6,8-9,12-17,19H2,1-3H3,(H,39,40)(H,33,34,35)/t20?,21-,22?,26?/m1/s1
InChIKeyNMNBDEIMZIXVFE-PBPVNEIASA-N
XLogP6.69
TPSA105.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.74
LogP ≤ 56.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(3-methoxyphenyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid with MolForge

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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]-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
carbamoyl 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethynylcyclohexyl)methyl]-8-[(2S,3R)-2-ethynyl-3-phenylmorpholin-4-yl]purine-2-carboximidate
CID 134467801
6-(1-cyclobutylethylamino)-8-(2-fluoro-4-methoxyphenyl)-7-[(4-methylphenyl)methyl]purine-2-carboxylic acid
CID 144677946
1-(cyclopropylmethyl)-2-(3-methoxyphenyl)pyrrolidine
CID 23361278
[amino-[6-(1-cyclobutylethylamino)-8-(cyclopenten-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid
CID 123332415
methyl 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylate
CID 118558567
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
3-[8-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137152706
3-[8-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 136954941

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(3-methoxyphenyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(3-methoxyphenyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid (CID 118558646) is 6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(3-methoxyphenyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(3-methoxyphenyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(3-methoxyphenyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid is COc1cccc(C2CCCCN2c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2CC2CCC(C)CC2)c1.
What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(3-methoxyphenyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
The InChIKey is NMNBDEIMZIXVFE-PBPVNEIASA-N. The full InChI is InChI=1S/C32H44N6O3/c1-20-13-15-22(16-14-20)19-38-27-28(33-21(2)23-8-6-9-23)34-30(31(39)40)35-29(27)36-32(38)37-17-5-4-12-26(37)24-10-7-11-25(18-24)41-3/h7,10-11,18,20-23,26H,4-6,8-9,12-17,19H2,1-3H3,(H,39,40)(H,33,34,35)/t20?,21-,22?,26?/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(3-methoxyphenyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(3-methoxyphenyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid has a molecular weight of 560.74 g/mol, XLogP of 6.69, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(3-methoxyphenyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid is sourced from PubChem (CID 118558646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).