5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2R,3R)-2-methyl-3-phenylmorpholin-4-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one

C32H42N8O3 — CID 118558697

IUPAC5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2R,3R)-2-methyl-3-phenylmorpholin-4-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCC1CCC(Cn2c(N3CCO[C@H](C)[C@H]3c3ccccc3)nc3nc(-c4n[nH]c(=O)o4)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C32H42N8O3/c1-19-12-14-22(15-13-19)18-40-26-27(33-20(2)23-10-7-11-23)34-29(30-37-38-32(41)43-30)35-28(26)36-31(40)39-16-17-42-21(3)25(39)24-8-5-4-6-9-24/h4-6,8-9,19-23,25H,7,10-18H2,1-3H3,(H,38,41)(H,33,34,35)/t19?,20-,21-,22?,25+/m1/s1
InChIKeyUWAKLLBUNDYNJV-WIGGPGAGSA-N
MW586.74 g/mol
LogP5.56
Rot. Bonds8

About 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2R,3R)-2-methyl-3-phenylmorpholin-4-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one

5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2R,3R)-2-methyl-3-phenylmorpholin-4-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 118558697) has the molecular formula C32H42N8O3 and a molecular weight of 586.74 g/mol. Its IUPAC name is 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2R,3R)-2-methyl-3-phenylmorpholin-4-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2R,3R)-2-methyl-3-phenylmorpholin-4-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
PubChem CID118558697
Molecular FormulaC32H42N8O3
Molecular Weight586.74 g/mol
Exact Mass586.34
IUPAC Name5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2R,3R)-2-methyl-3-phenylmorpholin-4-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCC1CCC(Cn2c(N3CCO[C@H](C)[C@H]3c3ccccc3)nc3nc(-c4n[nH]c(=O)o4)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C32H42N8O3/c1-19-12-14-22(15-13-19)18-40-26-27(33-20(2)23-10-7-11-23)34-29(30-37-38-32(41)43-30)35-28(26)36-31(40)39-16-17-42-21(3)25(39)24-8-5-4-6-9-24/h4-6,8-9,19-23,25H,7,10-18H2,1-3H3,(H,38,41)(H,33,34,35)/t19?,20-,21-,22?,25+/m1/s1
InChIKeyUWAKLLBUNDYNJV-WIGGPGAGSA-N
XLogP5.56
TPSA126.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500586.74
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2R,3R)-2-methyl-3-phenylmorpholin-4-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2R,3R)-2-methyl-3-phenylmorpholin-4-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2R,3R)-2-methyl-3-phenylmorpholin-4-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one (CID 118558697) is 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2R,3R)-2-methyl-3-phenylmorpholin-4-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2R,3R)-2-methyl-3-phenylmorpholin-4-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2R,3R)-2-methyl-3-phenylmorpholin-4-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one is CC1CCC(Cn2c(N3CCO[C@H](C)[C@H]3c3ccccc3)nc3nc(-c4n[nH]c(=O)o4)nc(N[C@H](C)C4CCC4)c32)CC1.
What is the InChIKey of 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2R,3R)-2-methyl-3-phenylmorpholin-4-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is UWAKLLBUNDYNJV-WIGGPGAGSA-N. The full InChI is InChI=1S/C32H42N8O3/c1-19-12-14-22(15-13-19)18-40-26-27(33-20(2)23-10-7-11-23)34-29(30-37-38-32(41)43-30)35-28(26)36-31(40)39-16-17-42-21(3)25(39)24-8-5-4-6-9-24/h4-6,8-9,19-23,25H,7,10-18H2,1-3H3,(H,38,41)(H,33,34,35)/t19?,20-,21-,22?,25+/m1/s1.
What are the key properties of 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2R,3R)-2-methyl-3-phenylmorpholin-4-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2R,3R)-2-methyl-3-phenylmorpholin-4-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 586.74 g/mol, XLogP of 5.56, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2R,3R)-2-methyl-3-phenylmorpholin-4-yl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 118558697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).