6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-N-methylsulfanyl-8-[(3R)-3-phenylmorpholin-4-yl]purine-2-carboxamide

C31H43N7O2S — CID 90325169

IUPAC6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-N-methylsulfanyl-8-[(3R)-3-phenylmorpholin-4-yl]purine-2-carboxamide
SMILESCSNC(=O)c1nc(N[C@H](C)C2CCC2)c2c(n1)nc(N1CCOC[C@H]1c1ccccc1)n2CC1CCC(C)CC1
InChIInChI=1S/C31H43N7O2S/c1-20-12-14-22(15-13-20)18-38-26-27(32-21(2)23-10-7-11-23)33-29(30(39)36-41-3)34-28(26)35-31(38)37-16-17-40-19-25(37)24-8-5-4-6-9-24/h4-6,8-9,20-23,25H,7,10-19H2,1-3H3,(H,36,39)(H,32,33,34)/t20?,21-,22?,25+/m1/s1
InChIKeyOUMUPHMQQSCFEZ-JSXIUCTPSA-N
MW577.80 g/mol
LogP5.84
Rot. Bonds9

About 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-N-methylsulfanyl-8-[(3R)-3-phenylmorpholin-4-yl]purine-2-carboxamide

6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-N-methylsulfanyl-8-[(3R)-3-phenylmorpholin-4-yl]purine-2-carboxamide (PubChem CID 90325169) has the molecular formula C31H43N7O2S and a molecular weight of 577.80 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-N-methylsulfanyl-8-[(3R)-3-phenylmorpholin-4-yl]purine-2-carboxamide.

Molecular Properties

Compound Name6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-N-methylsulfanyl-8-[(3R)-3-phenylmorpholin-4-yl]purine-2-carboxamide
PubChem CID90325169
Molecular FormulaC31H43N7O2S
Molecular Weight577.80 g/mol
Exact Mass577.32
IUPAC Name6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-N-methylsulfanyl-8-[(3R)-3-phenylmorpholin-4-yl]purine-2-carboxamide
SMILESCSNC(=O)c1nc(N[C@H](C)C2CCC2)c2c(n1)nc(N1CCOC[C@H]1c1ccccc1)n2CC1CCC(C)CC1
InChIInChI=1S/C31H43N7O2S/c1-20-12-14-22(15-13-20)18-38-26-27(32-21(2)23-10-7-11-23)33-29(30(39)36-41-3)34-28(26)35-31(38)37-16-17-40-19-25(37)24-8-5-4-6-9-24/h4-6,8-9,20-23,25H,7,10-19H2,1-3H3,(H,36,39)(H,32,33,34)/t20?,21-,22?,25+/m1/s1
InChIKeyOUMUPHMQQSCFEZ-JSXIUCTPSA-N
XLogP5.84
TPSA97.20 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.80
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-N-methylsulfanyl-8-[(3R)-3-phenylmorpholin-4-yl]purine-2-carboxamide?
The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-N-methylsulfanyl-8-[(3R)-3-phenylmorpholin-4-yl]purine-2-carboxamide (CID 90325169) is 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-N-methylsulfanyl-8-[(3R)-3-phenylmorpholin-4-yl]purine-2-carboxamide.
What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-N-methylsulfanyl-8-[(3R)-3-phenylmorpholin-4-yl]purine-2-carboxamide?
The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-N-methylsulfanyl-8-[(3R)-3-phenylmorpholin-4-yl]purine-2-carboxamide is CSNC(=O)c1nc(N[C@H](C)C2CCC2)c2c(n1)nc(N1CCOC[C@H]1c1ccccc1)n2CC1CCC(C)CC1.
What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-N-methylsulfanyl-8-[(3R)-3-phenylmorpholin-4-yl]purine-2-carboxamide?
The InChIKey is OUMUPHMQQSCFEZ-JSXIUCTPSA-N. The full InChI is InChI=1S/C31H43N7O2S/c1-20-12-14-22(15-13-20)18-38-26-27(32-21(2)23-10-7-11-23)33-29(30(39)36-41-3)34-28(26)35-31(38)37-16-17-40-19-25(37)24-8-5-4-6-9-24/h4-6,8-9,20-23,25H,7,10-19H2,1-3H3,(H,36,39)(H,32,33,34)/t20?,21-,22?,25+/m1/s1.
What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-N-methylsulfanyl-8-[(3R)-3-phenylmorpholin-4-yl]purine-2-carboxamide?
6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-N-methylsulfanyl-8-[(3R)-3-phenylmorpholin-4-yl]purine-2-carboxamide has a molecular weight of 577.80 g/mol, XLogP of 5.84, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-N-methylsulfanyl-8-[(3R)-3-phenylmorpholin-4-yl]purine-2-carboxamide is sourced from PubChem (CID 90325169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).