5-[7-[(4-methylcyclohexyl)methyl]-8-[(3S)-3-methylmorpholin-4-yl]-6-(3-methylphenyl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one

C27H33N7O3 — CID 90319354

IUPAC5-[7-[(4-methylcyclohexyl)methyl]-8-[(3S)-3-methylmorpholin-4-yl]-6-(3-methylphenyl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCc1cccc(-c2nc(-c3n[nH]c(=O)o3)nc3nc(N4CCOC[C@@H]4C)n(CC4CCC(C)CC4)c23)c1
InChIInChI=1S/C27H33N7O3/c1-16-7-9-19(10-8-16)14-34-22-21(20-6-4-5-17(2)13-20)28-24(25-31-32-27(35)37-25)29-23(22)30-26(34)33-11-12-36-15-18(33)3/h4-6,13,16,18-19H,7-12,14-15H2,1-3H3,(H,32,35)/t16?,18-,19?/m0/s1
InChIKeyJNNYGSMXGZVQCI-AVAKVYKDSA-N
MW503.61 g/mol
LogP4.20
Rot. Bonds5

About 5-[7-[(4-methylcyclohexyl)methyl]-8-[(3S)-3-methylmorpholin-4-yl]-6-(3-methylphenyl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one

5-[7-[(4-methylcyclohexyl)methyl]-8-[(3S)-3-methylmorpholin-4-yl]-6-(3-methylphenyl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 90319354) has the molecular formula C27H33N7O3 and a molecular weight of 503.61 g/mol. Its IUPAC name is 5-[7-[(4-methylcyclohexyl)methyl]-8-[(3S)-3-methylmorpholin-4-yl]-6-(3-methylphenyl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[7-[(4-methylcyclohexyl)methyl]-8-[(3S)-3-methylmorpholin-4-yl]-6-(3-methylphenyl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one
PubChem CID90319354
Molecular FormulaC27H33N7O3
Molecular Weight503.61 g/mol
Exact Mass503.26
IUPAC Name5-[7-[(4-methylcyclohexyl)methyl]-8-[(3S)-3-methylmorpholin-4-yl]-6-(3-methylphenyl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCc1cccc(-c2nc(-c3n[nH]c(=O)o3)nc3nc(N4CCOC[C@@H]4C)n(CC4CCC(C)CC4)c23)c1
InChIInChI=1S/C27H33N7O3/c1-16-7-9-19(10-8-16)14-34-22-21(20-6-4-5-17(2)13-20)28-24(25-31-32-27(35)37-25)29-23(22)30-26(34)33-11-12-36-15-18(33)3/h4-6,13,16,18-19H,7-12,14-15H2,1-3H3,(H,32,35)/t16?,18-,19?/m0/s1
InChIKeyJNNYGSMXGZVQCI-AVAKVYKDSA-N
XLogP4.20
TPSA114.96 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.61
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[7-[(4-methylcyclohexyl)methyl]-8-[(3S)-3-methylmorpholin-4-yl]-6-(3-methylphenyl)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-[7-[(4-methylcyclohexyl)methyl]-8-[(3S)-3-methylmorpholin-4-yl]-6-(3-methylphenyl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[7-[(4-methylcyclohexyl)methyl]-8-[(3S)-3-methylmorpholin-4-yl]-6-(3-methylphenyl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one (CID 90319354) is 5-[7-[(4-methylcyclohexyl)methyl]-8-[(3S)-3-methylmorpholin-4-yl]-6-(3-methylphenyl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[7-[(4-methylcyclohexyl)methyl]-8-[(3S)-3-methylmorpholin-4-yl]-6-(3-methylphenyl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[7-[(4-methylcyclohexyl)methyl]-8-[(3S)-3-methylmorpholin-4-yl]-6-(3-methylphenyl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one is Cc1cccc(-c2nc(-c3n[nH]c(=O)o3)nc3nc(N4CCOC[C@@H]4C)n(CC4CCC(C)CC4)c23)c1.
What is the InChIKey of 5-[7-[(4-methylcyclohexyl)methyl]-8-[(3S)-3-methylmorpholin-4-yl]-6-(3-methylphenyl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is JNNYGSMXGZVQCI-AVAKVYKDSA-N. The full InChI is InChI=1S/C27H33N7O3/c1-16-7-9-19(10-8-16)14-34-22-21(20-6-4-5-17(2)13-20)28-24(25-31-32-27(35)37-25)29-23(22)30-26(34)33-11-12-36-15-18(33)3/h4-6,13,16,18-19H,7-12,14-15H2,1-3H3,(H,32,35)/t16?,18-,19?/m0/s1.
What are the key properties of 5-[7-[(4-methylcyclohexyl)methyl]-8-[(3S)-3-methylmorpholin-4-yl]-6-(3-methylphenyl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
5-[7-[(4-methylcyclohexyl)methyl]-8-[(3S)-3-methylmorpholin-4-yl]-6-(3-methylphenyl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 503.61 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[(4-methylcyclohexyl)methyl]-8-[(3S)-3-methylmorpholin-4-yl]-6-(3-methylphenyl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 90319354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).