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

C27H25ClF2N8O2 — CID 90319251

IUPAC5-[6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCC1CCC(Cn2c(C(C)(F)c3ncccc3F)nc3nc(-c4n[nH]c(=O)o4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C27H25ClF2N8O2/c1-14-5-7-15(8-6-14)13-38-20-19(16-10-17(28)12-31-11-16)33-23(24-36-37-26(39)40-24)34-22(20)35-25(38)27(2,30)21-18(29)4-3-9-32-21/h3-4,9-12,14-15H,5-8,13H2,1-2H3,(H,37,39)
InChIKeyREWMZARIJYGBGZ-UHFFFAOYSA-N
MW567.00 g/mol
LogP5.48
Rot. Bonds6

About 5-[6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(3-fluoro-2-pyridinyl)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-(3-fluoro-2-pyridinyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 90319251) has the molecular formula C27H25ClF2N8O2 and a molecular weight of 567.00 g/mol. Its IUPAC name is 5-[6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(3-fluoro-2-pyridinyl)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-(3-fluoro-2-pyridinyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
PubChem CID90319251
Molecular FormulaC27H25ClF2N8O2
Molecular Weight567.00 g/mol
Exact Mass566.18
IUPAC Name5-[6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCC1CCC(Cn2c(C(C)(F)c3ncccc3F)nc3nc(-c4n[nH]c(=O)o4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C27H25ClF2N8O2/c1-14-5-7-15(8-6-14)13-38-20-19(16-10-17(28)12-31-11-16)33-23(24-36-37-26(39)40-24)34-22(20)35-25(38)27(2,30)21-18(29)4-3-9-32-21/h3-4,9-12,14-15H,5-8,13H2,1-2H3,(H,37,39)
InChIKeyREWMZARIJYGBGZ-UHFFFAOYSA-N
XLogP5.48
TPSA128.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.00
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 5-[6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(3-fluoro-2-pyridinyl)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-(3-fluoro-2-pyridinyl)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-(3-fluoro-2-pyridinyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one (CID 90319251) is 5-[6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(3-fluoro-2-pyridinyl)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-(3-fluoro-2-pyridinyl)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-(3-fluoro-2-pyridinyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one is CC1CCC(Cn2c(C(C)(F)c3ncccc3F)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-(3-fluoro-2-pyridinyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is REWMZARIJYGBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF2N8O2/c1-14-5-7-15(8-6-14)13-38-20-19(16-10-17(28)12-31-11-16)33-23(24-36-37-26(39)40-24)34-22(20)35-25(38)27(2,30)21-18(29)4-3-9-32-21/h3-4,9-12,14-15H,5-8,13H2,1-2H3,(H,37,39).
What are the key properties of 5-[6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(3-fluoro-2-pyridinyl)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-(3-fluoro-2-pyridinyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 567.00 g/mol, XLogP of 5.48, 6 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-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 90319251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).