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

C23H25ClF2N6O3 — CID 59405162

IUPAC3-butyl-8-chloro-1-[3-[3-[2-(2,4-difluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione
SMILESCCCCn1c(=O)n(CCCc2nc(C(C)(C)c3ccc(F)cc3F)no2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C23H25ClF2N6O3/c1-4-5-10-31-18-17(28-21(24)29-18)19(33)32(22(31)34)11-6-7-16-27-20(30-35-16)23(2,3)14-9-8-13(25)12-15(14)26/h8-9,12H,4-7,10-11H2,1-3H3,(H,28,29)
InChIKeyNNVYWZZCYKMXJF-UHFFFAOYSA-N
MW506.94 g/mol
LogP3.96
Rot. Bonds9

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

3-butyl-8-chloro-1-[3-[3-[2-(2,4-difluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione (PubChem CID 59405162) has the molecular formula C23H25ClF2N6O3 and a molecular weight of 506.94 g/mol. Its IUPAC name is 3-butyl-8-chloro-1-[3-[3-[2-(2,4-difluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-8-chloro-1-[3-[3-[2-(2,4-difluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione
PubChem CID59405162
Molecular FormulaC23H25ClF2N6O3
Molecular Weight506.94 g/mol
Exact Mass506.16
IUPAC Name3-butyl-8-chloro-1-[3-[3-[2-(2,4-difluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione
SMILESCCCCn1c(=O)n(CCCc2nc(C(C)(C)c3ccc(F)cc3F)no2)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C23H25ClF2N6O3/c1-4-5-10-31-18-17(28-21(24)29-18)19(33)32(22(31)34)11-6-7-16-27-20(30-35-16)23(2,3)14-9-8-13(25)12-15(14)26/h8-9,12H,4-7,10-11H2,1-3H3,(H,28,29)
InChIKeyNNVYWZZCYKMXJF-UHFFFAOYSA-N
XLogP3.96
TPSA111.60 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.94
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-chloro-1-[3-[3-[2-(2,4-difluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione?
The IUPAC name of 3-butyl-8-chloro-1-[3-[3-[2-(2,4-difluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione (CID 59405162) is 3-butyl-8-chloro-1-[3-[3-[2-(2,4-difluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione.
What is the SMILES notation for 3-butyl-8-chloro-1-[3-[3-[2-(2,4-difluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione?
The canonical SMILES for 3-butyl-8-chloro-1-[3-[3-[2-(2,4-difluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione is CCCCn1c(=O)n(CCCc2nc(C(C)(C)c3ccc(F)cc3F)no2)c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of 3-butyl-8-chloro-1-[3-[3-[2-(2,4-difluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione?
The InChIKey is NNVYWZZCYKMXJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClF2N6O3/c1-4-5-10-31-18-17(28-21(24)29-18)19(33)32(22(31)34)11-6-7-16-27-20(30-35-16)23(2,3)14-9-8-13(25)12-15(14)26/h8-9,12H,4-7,10-11H2,1-3H3,(H,28,29).
What are the key properties of 3-butyl-8-chloro-1-[3-[3-[2-(2,4-difluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione?
3-butyl-8-chloro-1-[3-[3-[2-(2,4-difluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione has a molecular weight of 506.94 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-chloro-1-[3-[3-[2-(2,4-difluorophenyl)propan-2-yl]-1,2,4-oxadiazol-5-yl]propyl]-7H-purine-2,6-dione is sourced from PubChem (CID 59405162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).