8-chloro-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-3-(4,4,4-trifluorobutyl)-7H-purine-2,6-dione

C20H19ClF3N7O3 — CID 66812837

IUPAC8-chloro-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-3-(4,4,4-trifluorobutyl)-7H-purine-2,6-dione
SMILESO=c1c2[nH]c(Cl)nc2n(CCCC(F)(F)F)c(=O)n1CCCCc1nc(-c2ccccn2)no1
InChIInChI=1S/C20H19ClF3N7O3/c21-18-27-14-16(28-18)30(11-5-8-20(22,23)24)19(33)31(17(14)32)10-4-2-7-13-26-15(29-34-13)12-6-1-3-9-25-12/h1,3,6,9H,2,4-5,7-8,10-11H2,(H,27,28)
InChIKeyJFPALBMYJQAWBR-UHFFFAOYSA-N
MW497.87 g/mol
LogP3.35
Rot. Bonds9

About 8-chloro-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-3-(4,4,4-trifluorobutyl)-7H-purine-2,6-dione

8-chloro-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-3-(4,4,4-trifluorobutyl)-7H-purine-2,6-dione (PubChem CID 66812837) has the molecular formula C20H19ClF3N7O3 and a molecular weight of 497.87 g/mol. Its IUPAC name is 8-chloro-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-3-(4,4,4-trifluorobutyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-chloro-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-3-(4,4,4-trifluorobutyl)-7H-purine-2,6-dione
PubChem CID66812837
Molecular FormulaC20H19ClF3N7O3
Molecular Weight497.87 g/mol
Exact Mass497.12
IUPAC Name8-chloro-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-3-(4,4,4-trifluorobutyl)-7H-purine-2,6-dione
SMILESO=c1c2[nH]c(Cl)nc2n(CCCC(F)(F)F)c(=O)n1CCCCc1nc(-c2ccccn2)no1
InChIInChI=1S/C20H19ClF3N7O3/c21-18-27-14-16(28-18)30(11-5-8-20(22,23)24)19(33)31(17(14)32)10-4-2-7-13-26-15(29-34-13)12-6-1-3-9-25-12/h1,3,6,9H,2,4-5,7-8,10-11H2,(H,27,28)
InChIKeyJFPALBMYJQAWBR-UHFFFAOYSA-N
XLogP3.35
TPSA124.49 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.87
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-3-(4,4,4-trifluorobutyl)-7H-purine-2,6-dione?
The IUPAC name of 8-chloro-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-3-(4,4,4-trifluorobutyl)-7H-purine-2,6-dione (CID 66812837) is 8-chloro-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-3-(4,4,4-trifluorobutyl)-7H-purine-2,6-dione.
What is the SMILES notation for 8-chloro-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-3-(4,4,4-trifluorobutyl)-7H-purine-2,6-dione?
The canonical SMILES for 8-chloro-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-3-(4,4,4-trifluorobutyl)-7H-purine-2,6-dione is O=c1c2[nH]c(Cl)nc2n(CCCC(F)(F)F)c(=O)n1CCCCc1nc(-c2ccccn2)no1.
What is the InChIKey of 8-chloro-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-3-(4,4,4-trifluorobutyl)-7H-purine-2,6-dione?
The InChIKey is JFPALBMYJQAWBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClF3N7O3/c21-18-27-14-16(28-18)30(11-5-8-20(22,23)24)19(33)31(17(14)32)10-4-2-7-13-26-15(29-34-13)12-6-1-3-9-25-12/h1,3,6,9H,2,4-5,7-8,10-11H2,(H,27,28).
What are the key properties of 8-chloro-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-3-(4,4,4-trifluorobutyl)-7H-purine-2,6-dione?
8-chloro-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-3-(4,4,4-trifluorobutyl)-7H-purine-2,6-dione has a molecular weight of 497.87 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1-[4-(3-pyridin-2-yl-1,2,4-oxadiazol-5-yl)butyl]-3-(4,4,4-trifluorobutyl)-7H-purine-2,6-dione is sourced from PubChem (CID 66812837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).