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

C28H28ClFN8O3 — CID 90319550

IUPAC5-[6-(5-chloro-3-pyridinyl)-8-[1-(3-fluoro-2-pyridinyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCOC(C)(c1ncccc1F)c1nc2nc(-c3n[nH]c(=O)o3)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C28H28ClFN8O3/c1-15-6-8-16(9-7-15)14-38-21-20(17-11-18(29)13-31-12-17)33-24(25-36-37-27(39)41-25)34-23(21)35-26(38)28(2,40-3)22-19(30)5-4-10-32-22/h4-5,10-13,15-16H,6-9,14H2,1-3H3,(H,37,39)
InChIKeyRAOSLPOBMUBUKF-UHFFFAOYSA-N
MW579.04 g/mol
LogP5.16
Rot. Bonds7

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

5-[6-(5-chloro-3-pyridinyl)-8-[1-(3-fluoro-2-pyridinyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 90319550) has the molecular formula C28H28ClFN8O3 and a molecular weight of 579.04 g/mol. Its IUPAC name is 5-[6-(5-chloro-3-pyridinyl)-8-[1-(3-fluoro-2-pyridinyl)-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-(3-fluoro-2-pyridinyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
PubChem CID90319550
Molecular FormulaC28H28ClFN8O3
Molecular Weight579.04 g/mol
Exact Mass578.20
IUPAC Name5-[6-(5-chloro-3-pyridinyl)-8-[1-(3-fluoro-2-pyridinyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one
SMILESCOC(C)(c1ncccc1F)c1nc2nc(-c3n[nH]c(=O)o3)nc(-c3cncc(Cl)c3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C28H28ClFN8O3/c1-15-6-8-16(9-7-15)14-38-21-20(17-11-18(29)13-31-12-17)33-24(25-36-37-27(39)41-25)34-23(21)35-26(38)28(2,40-3)22-19(30)5-4-10-32-22/h4-5,10-13,15-16H,6-9,14H2,1-3H3,(H,37,39)
InChIKeyRAOSLPOBMUBUKF-UHFFFAOYSA-N
XLogP5.16
TPSA137.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.04
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 5-[6-(5-chloro-3-pyridinyl)-8-[1-(3-fluoro-2-pyridinyl)-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-(3-fluoro-2-pyridinyl)-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-(3-fluoro-2-pyridinyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one (CID 90319550) is 5-[6-(5-chloro-3-pyridinyl)-8-[1-(3-fluoro-2-pyridinyl)-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-(3-fluoro-2-pyridinyl)-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-(3-fluoro-2-pyridinyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one is COC(C)(c1ncccc1F)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-(3-fluoro-2-pyridinyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is RAOSLPOBMUBUKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28ClFN8O3/c1-15-6-8-16(9-7-15)14-38-21-20(17-11-18(29)13-31-12-17)33-24(25-36-37-27(39)41-25)34-23(21)35-26(38)28(2,40-3)22-19(30)5-4-10-32-22/h4-5,10-13,15-16H,6-9,14H2,1-3H3,(H,37,39).
What are the key properties of 5-[6-(5-chloro-3-pyridinyl)-8-[1-(3-fluoro-2-pyridinyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one?
5-[6-(5-chloro-3-pyridinyl)-8-[1-(3-fluoro-2-pyridinyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 579.04 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(5-chloro-3-pyridinyl)-8-[1-(3-fluoro-2-pyridinyl)-1-methoxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 90319550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).