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

C28H26ClF2N7O2 — CID 90319692

IUPAC5-[6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCC1CCC(Cn2c(C(C)(F)c3ccccc3F)nc3nc(-c4n[nH]c(=O)o4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C28H26ClF2N7O2/c1-15-7-9-16(10-8-15)14-38-22-21(17-11-18(29)13-32-12-17)33-24(25-36-37-27(39)40-25)34-23(22)35-26(38)28(2,31)19-5-3-4-6-20(19)30/h3-6,11-13,15-16H,7-10,14H2,1-2H3,(H,37,39)
InChIKeyZJQADQCHJPXNEO-UHFFFAOYSA-N
MW566.01 g/mol
LogP6.08
Rot. Bonds6

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

5-[6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 90319692) has the molecular formula C28H26ClF2N7O2 and a molecular weight of 566.01 g/mol. Its IUPAC name is 5-[6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-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-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
PubChem CID90319692
Molecular FormulaC28H26ClF2N7O2
Molecular Weight566.01 g/mol
Exact Mass565.18
IUPAC Name5-[6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCC1CCC(Cn2c(C(C)(F)c3ccccc3F)nc3nc(-c4n[nH]c(=O)o4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C28H26ClF2N7O2/c1-15-7-9-16(10-8-15)14-38-22-21(17-11-18(29)13-32-12-17)33-24(25-36-37-27(39)40-25)34-23(22)35-26(38)28(2,31)19-5-3-4-6-20(19)30/h3-6,11-13,15-16H,7-10,14H2,1-2H3,(H,37,39)
InChIKeyZJQADQCHJPXNEO-UHFFFAOYSA-N
XLogP6.08
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.01
LogP ≤ 56.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-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-fluoro-1-(2-fluorophenyl)ethyl]-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-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one (CID 90319692) is 5-[6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-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-fluoro-1-(2-fluorophenyl)ethyl]-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-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one is CC1CCC(Cn2c(C(C)(F)c3ccccc3F)nc3nc(-c4n[nH]c(=O)o4)nc(-c4cncc(Cl)c4)c32)CC1.
What is the InChIKey of 5-[6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is ZJQADQCHJPXNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF2N7O2/c1-15-7-9-16(10-8-15)14-38-22-21(17-11-18(29)13-32-12-17)33-24(25-36-37-27(39)40-25)34-23(22)35-26(38)28(2,31)19-5-3-4-6-20(19)30/h3-6,11-13,15-16H,7-10,14H2,1-2H3,(H,37,39).
What are the key properties of 5-[6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
5-[6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 566.01 g/mol, XLogP of 6.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(2-fluorophenyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 90319692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).