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

C28H25ClF3N7O2 — CID 90319505

IUPAC5-[6-(5-chloro-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-fluoroethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCC1CCC(Cn2c(C(C)(F)c3c(F)cccc3F)nc3nc(-c4n[nH]c(=O)o4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C28H25ClF3N7O2/c1-14-6-8-15(9-7-14)13-39-22-21(16-10-17(29)12-33-11-16)34-24(25-37-38-27(40)41-25)35-23(22)36-26(39)28(2,32)20-18(30)4-3-5-19(20)31/h3-5,10-12,14-15H,6-9,13H2,1-2H3,(H,38,40)
InChIKeyLCKFSSZTCDCCLS-UHFFFAOYSA-N
MW584.00 g/mol
LogP6.22
Rot. Bonds6

About 5-[6-(5-chloro-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-fluoroethyl]-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-fluoroethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 90319505) has the molecular formula C28H25ClF3N7O2 and a molecular weight of 584.00 g/mol. Its IUPAC name is 5-[6-(5-chloro-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-fluoroethyl]-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-fluoroethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
PubChem CID90319505
Molecular FormulaC28H25ClF3N7O2
Molecular Weight584.00 g/mol
Exact Mass583.17
IUPAC Name5-[6-(5-chloro-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-fluoroethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCC1CCC(Cn2c(C(C)(F)c3c(F)cccc3F)nc3nc(-c4n[nH]c(=O)o4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C28H25ClF3N7O2/c1-14-6-8-15(9-7-14)13-39-22-21(16-10-17(29)12-33-11-16)34-24(25-37-38-27(40)41-25)35-23(22)36-26(39)28(2,32)20-18(30)4-3-5-19(20)31/h3-5,10-12,14-15H,6-9,13H2,1-2H3,(H,38,40)
InChIKeyLCKFSSZTCDCCLS-UHFFFAOYSA-N
XLogP6.22
TPSA115.38 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.00
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[6-(5-chloro-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-fluoroethyl]-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-fluoroethyl]-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-fluoroethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one (CID 90319505) is 5-[6-(5-chloro-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-fluoroethyl]-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-fluoroethyl]-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-fluoroethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one is CC1CCC(Cn2c(C(C)(F)c3c(F)cccc3F)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-(2,6-difluorophenyl)-1-fluoroethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is LCKFSSZTCDCCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClF3N7O2/c1-14-6-8-15(9-7-14)13-39-22-21(16-10-17(29)12-33-11-16)34-24(25-37-38-27(40)41-25)35-23(22)36-26(39)28(2,32)20-18(30)4-3-5-19(20)31/h3-5,10-12,14-15H,6-9,13H2,1-2H3,(H,38,40).
What are the key properties of 5-[6-(5-chloro-3-pyridinyl)-8-[1-(2,6-difluorophenyl)-1-fluoroethyl]-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-fluoroethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 584.00 g/mol, XLogP of 6.22, 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-(2,6-difluorophenyl)-1-fluoroethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 90319505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).