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

C29H28ClF2N7O3 — CID 90319955

IUPAC5-[6-(5-chloro-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCOC(C)(c1c(F)cccc1F)c1nc2nc(-c3n[nH]c(=O)o3)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C29H28ClF2N7O3/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)21-19(31)5-4-6-20(21)32/h4-6,11-13,15-16H,7-10,14H2,1-3H3,(H,38,40)
InChIKeyQFIHUJPUPAOTDV-UHFFFAOYSA-N
MW596.04 g/mol
LogP5.90
Rot. Bonds7

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

5-[6-(5-chloro-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 90319955) has the molecular formula C29H28ClF2N7O3 and a molecular weight of 596.04 g/mol. Its IUPAC name is 5-[6-(5-chloro-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[6-(5-chloro-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
PubChem CID90319955
Molecular FormulaC29H28ClF2N7O3
Molecular Weight596.04 g/mol
Exact Mass595.19
IUPAC Name5-[6-(5-chloro-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCOC(C)(c1c(F)cccc1F)c1nc2nc(-c3n[nH]c(=O)o3)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C29H28ClF2N7O3/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)21-19(31)5-4-6-20(21)32/h4-6,11-13,15-16H,7-10,14H2,1-3H3,(H,38,40)
InChIKeyQFIHUJPUPAOTDV-UHFFFAOYSA-N
XLogP5.90
TPSA124.61 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.04
LogP ≤ 55.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[6-(5-chloro-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-methoxyethyl]-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-[6-(5-chloro-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[6-(5-chloro-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one (CID 90319955) is 5-[6-(5-chloro-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[6-(5-chloro-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[6-(5-chloro-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one is COC(C)(c1c(F)cccc1F)c1nc2nc(-c3n[nH]c(=O)o3)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1.
What is the InChIKey of 5-[6-(5-chloro-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is QFIHUJPUPAOTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClF2N7O3/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)21-19(31)5-4-6-20(21)32/h4-6,11-13,15-16H,7-10,14H2,1-3H3,(H,38,40).
What are the key properties of 5-[6-(5-chloro-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
5-[6-(5-chloro-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 596.04 g/mol, XLogP of 5.90, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(5-chloro-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 90319955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).