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

C27H36N6O2 — CID 90320007

IUPAC6-[[(1R)-1-cyclobutylethyl]amino]-8-(4-ethyl-2-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
SMILESCCc1ccnc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2CC2CCC(C)CC2)c1
InChIInChI=1S/C27H36N6O2/c1-4-18-12-13-28-21(14-18)26-32-24-22(33(26)15-19-10-8-16(2)9-11-19)23(30-25(31-24)27(34)35)29-17(3)20-6-5-7-20/h12-14,16-17,19-20H,4-11,15H2,1-3H3,(H,34,35)(H,29,30,31)/t16?,17-,19?/m1/s1
InChIKeyYFVVSCYKEJRCCP-TVRKMHQQSA-N
MW476.63 g/mol
LogP5.58
Rot. Bonds8

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

6-[[(1R)-1-cyclobutylethyl]amino]-8-(4-ethyl-2-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid (PubChem CID 90320007) has the molecular formula C27H36N6O2 and a molecular weight of 476.63 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-8-(4-ethyl-2-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylethyl]amino]-8-(4-ethyl-2-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
PubChem CID90320007
Molecular FormulaC27H36N6O2
Molecular Weight476.63 g/mol
Exact Mass476.29
IUPAC Name6-[[(1R)-1-cyclobutylethyl]amino]-8-(4-ethyl-2-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
SMILESCCc1ccnc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2CC2CCC(C)CC2)c1
InChIInChI=1S/C27H36N6O2/c1-4-18-12-13-28-21(14-18)26-32-24-22(33(26)15-19-10-8-16(2)9-11-19)23(30-25(31-24)27(34)35)29-17(3)20-6-5-7-20/h12-14,16-17,19-20H,4-11,15H2,1-3H3,(H,34,35)(H,29,30,31)/t16?,17-,19?/m1/s1
InChIKeyYFVVSCYKEJRCCP-TVRKMHQQSA-N
XLogP5.58
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.63
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid
CID 90325336
6-(1-cyclobutylethylamino)-7-[(4,4-difluorocyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid
CID 90317462
6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(2-fluoroethynyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylic acid
CID 134467858
methyl 6-[[(1R)-1-cyclobutylethyl]amino]-7-[[4-(fluoromethyl)cyclohexyl]methyl]-8-(4-propan-2-yl-2-pyridinyl)purine-2-carboxylate
CID 118558567
2-chloro-N-(1-cyclobutylethyl)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-6-amine
CID 123747203
6-(1-cyclobutylethylamino)-7-[(4-ethylcyclohexyl)methyl]-8-(3-methylphenyl)purine-2-carboxylic acid
CID 123824384
N-[[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]methyl]methanesulfonamide
CID 123917398
6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2R)-2-phenylpiperidin-1-yl]purine-2-carboxylic acid
CID 90325661
6-[[(1R)-1-cyclobutylethyl]amino]-7-(cyclohexylmethyl)-8-(2-phenylcyclohexen-1-yl)purine-2-carboxylic acid
CID 134467885
6-(1-cyclobutylethylamino)-8-[2-(4-fluorophenyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
CID 123786624
6-(1-cyclobutylethylamino)-8-[2-(3-fluorophenyl)pyrrolidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
CID 123887478
6-(1-cyclobutylethylamino)-8-(5-ethyl-2-fluorophenyl)-7-[[4-(trifluoromethyl)phenyl]methyl]purine-2-carboxylic acid
CID 134467729

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(4-ethyl-2-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(4-ethyl-2-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid (CID 90320007) is 6-[[(1R)-1-cyclobutylethyl]amino]-8-(4-ethyl-2-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(4-ethyl-2-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-8-(4-ethyl-2-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid is CCc1ccnc(-c2nc3nc(C(=O)O)nc(N[C@H](C)C4CCC4)c3n2CC2CCC(C)CC2)c1.
What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(4-ethyl-2-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
The InChIKey is YFVVSCYKEJRCCP-TVRKMHQQSA-N. The full InChI is InChI=1S/C27H36N6O2/c1-4-18-12-13-28-21(14-18)26-32-24-22(33(26)15-19-10-8-16(2)9-11-19)23(30-25(31-24)27(34)35)29-17(3)20-6-5-7-20/h12-14,16-17,19-20H,4-11,15H2,1-3H3,(H,34,35)(H,29,30,31)/t16?,17-,19?/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-8-(4-ethyl-2-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid?
6-[[(1R)-1-cyclobutylethyl]amino]-8-(4-ethyl-2-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid has a molecular weight of 476.63 g/mol, XLogP of 5.58, 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-(4-ethyl-2-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid is sourced from PubChem (CID 90320007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).