5-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(oxane-4-carbonyl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one

C27H29ClN6O4 — CID 90319574

IUPAC5-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(oxane-4-carbonyl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCC1CCC(Cn2c(C(=O)C3CCOCC3)nc3nc(-c4n[nH]c(=O)o4)nc(-c4cccc(Cl)c4)c32)CC1
InChIInChI=1S/C27H29ClN6O4/c1-15-5-7-16(8-6-15)14-34-21-20(18-3-2-4-19(28)13-18)29-24(26-32-33-27(36)38-26)30-23(21)31-25(34)22(35)17-9-11-37-12-10-17/h2-4,13,15-17H,5-12,14H2,1H3,(H,33,36)
InChIKeyWCWYUHFDJFVAIJ-UHFFFAOYSA-N
MW537.02 g/mol
LogP4.93
Rot. Bonds6

About 5-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(oxane-4-carbonyl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one

5-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(oxane-4-carbonyl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 90319574) has the molecular formula C27H29ClN6O4 and a molecular weight of 537.02 g/mol. Its IUPAC name is 5-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(oxane-4-carbonyl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(oxane-4-carbonyl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one
PubChem CID90319574
Molecular FormulaC27H29ClN6O4
Molecular Weight537.02 g/mol
Exact Mass536.19
IUPAC Name5-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(oxane-4-carbonyl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCC1CCC(Cn2c(C(=O)C3CCOCC3)nc3nc(-c4n[nH]c(=O)o4)nc(-c4cccc(Cl)c4)c32)CC1
InChIInChI=1S/C27H29ClN6O4/c1-15-5-7-16(8-6-15)14-34-21-20(18-3-2-4-19(28)13-18)29-24(26-32-33-27(36)38-26)30-23(21)31-25(34)22(35)17-9-11-37-12-10-17/h2-4,13,15-17H,5-12,14H2,1H3,(H,33,36)
InChIKeyWCWYUHFDJFVAIJ-UHFFFAOYSA-N
XLogP4.93
TPSA128.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.02
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(oxane-4-carbonyl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(oxane-4-carbonyl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one (CID 90319574) is 5-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(oxane-4-carbonyl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(oxane-4-carbonyl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(oxane-4-carbonyl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one is CC1CCC(Cn2c(C(=O)C3CCOCC3)nc3nc(-c4n[nH]c(=O)o4)nc(-c4cccc(Cl)c4)c32)CC1.
What is the InChIKey of 5-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(oxane-4-carbonyl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is WCWYUHFDJFVAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN6O4/c1-15-5-7-16(8-6-15)14-34-21-20(18-3-2-4-19(28)13-18)29-24(26-32-33-27(36)38-26)30-23(21)31-25(34)22(35)17-9-11-37-12-10-17/h2-4,13,15-17H,5-12,14H2,1H3,(H,33,36).
What are the key properties of 5-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(oxane-4-carbonyl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
5-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(oxane-4-carbonyl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 537.02 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]-8-(oxane-4-carbonyl)purin-2-yl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 90319574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).