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

C27H42N6O2 — CID 90320171

IUPAC6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,3-dimethylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
SMILESCC1CCC(Cn2c(N3CCCC(C)C3C)nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C27H42N6O2/c1-16-10-12-20(13-11-16)15-33-22-23(28-18(3)21-8-5-9-21)29-25(26(34)35)30-24(22)31-27(33)32-14-6-7-17(2)19(32)4/h16-21H,5-15H2,1-4H3,(H,34,35)(H,28,29,30)/t16?,17?,18-,19?,20?/m1/s1
InChIKeyMCRQLFJJONWNJH-YFHPXGLKSA-N
MW482.67 g/mol
LogP5.58
Rot. Bonds7

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

6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,3-dimethylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid (PubChem CID 90320171) has the molecular formula C27H42N6O2 and a molecular weight of 482.67 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,3-dimethylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,3-dimethylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
PubChem CID90320171
Molecular FormulaC27H42N6O2
Molecular Weight482.67 g/mol
Exact Mass482.34
IUPAC Name6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,3-dimethylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
SMILESCC1CCC(Cn2c(N3CCCC(C)C3C)nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C27H42N6O2/c1-16-10-12-20(13-11-16)15-33-22-23(28-18(3)21-8-5-9-21)29-25(26(34)35)30-24(22)31-27(33)32-14-6-7-17(2)19(32)4/h16-21H,5-15H2,1-4H3,(H,34,35)(H,28,29,30)/t16?,17?,18-,19?,20?/m1/s1
InChIKeyMCRQLFJJONWNJH-YFHPXGLKSA-N
XLogP5.58
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,3-dimethylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,3-dimethylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid (CID 90320171) is 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,3-dimethylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,3-dimethylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,3-dimethylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid is CC1CCC(Cn2c(N3CCCC(C)C3C)nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c32)CC1.
What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,3-dimethylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
The InChIKey is MCRQLFJJONWNJH-YFHPXGLKSA-N. The full InChI is InChI=1S/C27H42N6O2/c1-16-10-12-20(13-11-16)15-33-22-23(28-18(3)21-8-5-9-21)29-25(26(34)35)30-24(22)31-27(33)32-14-6-7-17(2)19(32)4/h16-21H,5-15H2,1-4H3,(H,34,35)(H,28,29,30)/t16?,17?,18-,19?,20?/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,3-dimethylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
6-[[(1R)-1-cyclobutylethyl]amino]-8-(2,3-dimethylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid has a molecular weight of 482.67 g/mol, XLogP of 5.58, 7 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]-8-(2,3-dimethylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90320171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).