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

C27H42N6O2 — CID 90325063

IUPAC6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-ethylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
SMILESCCC1CCCCN1c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C27H42N6O2/c1-4-21-10-5-6-15-32(21)27-31-24-22(33(27)16-19-13-11-17(2)12-14-19)23(29-25(30-24)26(34)35)28-18(3)20-8-7-9-20/h17-21H,4-16H2,1-3H3,(H,34,35)(H,28,29,30)/t17?,18-,19?,21?/m1/s1
InChIKeyBWKLZMMSBGCBQU-FWWMSABFSA-N
MW482.67 g/mol
LogP5.72
Rot. Bonds8

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

6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-ethylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid (PubChem CID 90325063) 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-ethylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-ethylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
PubChem CID90325063
Molecular FormulaC27H42N6O2
Molecular Weight482.67 g/mol
Exact Mass482.34
IUPAC Name6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-ethylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
SMILESCCC1CCCCN1c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C27H42N6O2/c1-4-21-10-5-6-15-32(21)27-31-24-22(33(27)16-19-13-11-17(2)12-14-19)23(29-25(30-24)26(34)35)28-18(3)20-8-7-9-20/h17-21H,4-16H2,1-3H3,(H,34,35)(H,28,29,30)/t17?,18-,19?,21?/m1/s1
InChIKeyBWKLZMMSBGCBQU-FWWMSABFSA-N
XLogP5.72
TPSA96.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.67
LogP ≤ 55.72
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-ethylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-ethylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid (CID 90325063) is 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-ethylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-ethylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-ethylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid is CCC1CCCCN1c1nc2nc(C(=O)O)nc(N[C@H](C)C3CCC3)c2n1CC1CCC(C)CC1.
What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-ethylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
The InChIKey is BWKLZMMSBGCBQU-FWWMSABFSA-N. The full InChI is InChI=1S/C27H42N6O2/c1-4-21-10-5-6-15-32(21)27-31-24-22(33(27)16-19-13-11-17(2)12-14-19)23(29-25(30-24)26(34)35)28-18(3)20-8-7-9-20/h17-21H,4-16H2,1-3H3,(H,34,35)(H,28,29,30)/t17?,18-,19?,21?/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-ethylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
6-[[(1R)-1-cyclobutylethyl]amino]-8-(2-ethylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid has a molecular weight of 482.67 g/mol, XLogP of 5.72, 8 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-ethylpiperidin-1-yl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90325063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).