5-[8-[1-(3-chloro-2-fluorophenyl)-1-methoxyethyl]-6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one

C29H28Cl2FN7O3 — CID 90319510

IUPAC5-[8-[1-(3-chloro-2-fluorophenyl)-1-methoxyethyl]-6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCOC(C)(c1cccc(Cl)c1F)c1nc2nc(-c3n[nH]c(=O)o3)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C29H28Cl2FN7O3/c1-15-7-9-16(10-8-15)14-39-23-22(17-11-18(30)13-33-12-17)34-25(26-37-38-28(40)42-26)35-24(23)36-27(39)29(2,41-3)19-5-4-6-20(31)21(19)32/h4-6,11-13,15-16H,7-10,14H2,1-3H3,(H,38,40)
InChIKeyBUMUMRGRUDJIND-UHFFFAOYSA-N
MW612.49 g/mol
LogP6.41
Rot. Bonds7

About 5-[8-[1-(3-chloro-2-fluorophenyl)-1-methoxyethyl]-6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one

5-[8-[1-(3-chloro-2-fluorophenyl)-1-methoxyethyl]-6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 90319510) has the molecular formula C29H28Cl2FN7O3 and a molecular weight of 612.49 g/mol. Its IUPAC name is 5-[8-[1-(3-chloro-2-fluorophenyl)-1-methoxyethyl]-6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[8-[1-(3-chloro-2-fluorophenyl)-1-methoxyethyl]-6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
PubChem CID90319510
Molecular FormulaC29H28Cl2FN7O3
Molecular Weight612.49 g/mol
Exact Mass611.16
IUPAC Name5-[8-[1-(3-chloro-2-fluorophenyl)-1-methoxyethyl]-6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCOC(C)(c1cccc(Cl)c1F)c1nc2nc(-c3n[nH]c(=O)o3)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C29H28Cl2FN7O3/c1-15-7-9-16(10-8-15)14-39-23-22(17-11-18(30)13-33-12-17)34-25(26-37-38-28(40)42-26)35-24(23)36-27(39)29(2,41-3)19-5-4-6-20(31)21(19)32/h4-6,11-13,15-16H,7-10,14H2,1-3H3,(H,38,40)
InChIKeyBUMUMRGRUDJIND-UHFFFAOYSA-N
XLogP6.41
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.49
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[8-[1-(3-chloro-2-fluorophenyl)-1-methoxyethyl]-6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]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-[8-[1-(3-chloro-2-fluorophenyl)-1-methoxyethyl]-6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[8-[1-(3-chloro-2-fluorophenyl)-1-methoxyethyl]-6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one (CID 90319510) is 5-[8-[1-(3-chloro-2-fluorophenyl)-1-methoxyethyl]-6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[8-[1-(3-chloro-2-fluorophenyl)-1-methoxyethyl]-6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[8-[1-(3-chloro-2-fluorophenyl)-1-methoxyethyl]-6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one is COC(C)(c1cccc(Cl)c1F)c1nc2nc(-c3n[nH]c(=O)o3)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1.
What is the InChIKey of 5-[8-[1-(3-chloro-2-fluorophenyl)-1-methoxyethyl]-6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is BUMUMRGRUDJIND-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2FN7O3/c1-15-7-9-16(10-8-15)14-39-23-22(17-11-18(30)13-33-12-17)34-25(26-37-38-28(40)42-26)35-24(23)36-27(39)29(2,41-3)19-5-4-6-20(31)21(19)32/h4-6,11-13,15-16H,7-10,14H2,1-3H3,(H,38,40).
What are the key properties of 5-[8-[1-(3-chloro-2-fluorophenyl)-1-methoxyethyl]-6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
5-[8-[1-(3-chloro-2-fluorophenyl)-1-methoxyethyl]-6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 612.49 g/mol, XLogP of 6.41, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[8-[1-(3-chloro-2-fluorophenyl)-1-methoxyethyl]-6-(5-chloro-3-pyridinyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 90319510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).