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

C27H27ClF2N8O2 — CID 134819713

IUPAC3-[6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(C(C)(F)c3ncccc3F)nc3nc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C27H27ClF2N8O2/c1-14-5-7-15(8-6-14)13-38-20-19(16-10-17(28)12-31-11-16)33-23(24-36-26(39)40-37-24)34-22(20)35-25(38)27(2,30)21-18(29)4-3-9-32-21/h3-4,9-12,14-15,24,37H,5-8,13H2,1-2H3,(H,36,39)
InChIKeyNYUCKAHNPJLXLI-UHFFFAOYSA-N
MW569.02 g/mol
LogP5.38
Rot. Bonds6

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

3-[6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819713) has the molecular formula C27H27ClF2N8O2 and a molecular weight of 569.02 g/mol. Its IUPAC name is 3-[6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID134819713
Molecular FormulaC27H27ClF2N8O2
Molecular Weight569.02 g/mol
Exact Mass568.19
IUPAC Name3-[6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(C(C)(F)c3ncccc3F)nc3nc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1
InChIInChI=1S/C27H27ClF2N8O2/c1-14-5-7-15(8-6-14)13-38-20-19(16-10-17(28)12-31-11-16)33-23(24-36-26(39)40-37-24)34-22(20)35-25(38)27(2,30)21-18(29)4-3-9-32-21/h3-4,9-12,14-15,24,37H,5-8,13H2,1-2H3,(H,36,39)
InChIKeyNYUCKAHNPJLXLI-UHFFFAOYSA-N
XLogP5.38
TPSA119.74 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.02
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 3-[6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819713) is 3-[6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.
What is the SMILES notation for 3-[6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 3-[6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is CC1CCC(Cn2c(C(C)(F)c3ncccc3F)nc3nc(C4NOC(=O)N4)nc(-c4cncc(Cl)c4)c32)CC1.
What is the InChIKey of 3-[6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is NYUCKAHNPJLXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClF2N8O2/c1-14-5-7-15(8-6-14)13-38-20-19(16-10-17(28)12-31-11-16)33-23(24-36-26(39)40-37-24)34-22(20)35-25(38)27(2,30)21-18(29)4-3-9-32-21/h3-4,9-12,14-15,24,37H,5-8,13H2,1-2H3,(H,36,39).
What are the key properties of 3-[6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
3-[6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 569.02 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(5-chloro-3-pyridinyl)-8-[1-fluoro-1-(3-fluoro-2-pyridinyl)ethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).