7-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]quinazolin-4-amine

C20H13F3N8O — CID 162721888

IUPAC7-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]quinazolin-4-amine
SMILESNc1ncnc2cc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4F)nn3)ccc12
InChIInChI=1S/C20H13F3N8O/c21-14-5-11(19-28-29-20(32-19)17(22)23)1-2-12(14)7-31-8-16(27-30-31)10-3-4-13-15(6-10)25-9-26-18(13)24/h1-6,8-9,17H,7H2,(H2,24,25,26)
InChIKeyOVEHPKMVKCTACS-UHFFFAOYSA-N
MW438.37 g/mol
LogP3.65
Rot. Bonds5

About 7-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]quinazolin-4-amine

7-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]quinazolin-4-amine (PubChem CID 162721888) has the molecular formula C20H13F3N8O and a molecular weight of 438.37 g/mol. Its IUPAC name is 7-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]quinazolin-4-amine.

Molecular Properties

Compound Name7-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]quinazolin-4-amine
PubChem CID162721888
Molecular FormulaC20H13F3N8O
Molecular Weight438.37 g/mol
Exact Mass438.12
IUPAC Name7-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]quinazolin-4-amine
SMILESNc1ncnc2cc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4F)nn3)ccc12
InChIInChI=1S/C20H13F3N8O/c21-14-5-11(19-28-29-20(32-19)17(22)23)1-2-12(14)7-31-8-16(27-30-31)10-3-4-13-15(6-10)25-9-26-18(13)24/h1-6,8-9,17H,7H2,(H2,24,25,26)
InChIKeyOVEHPKMVKCTACS-UHFFFAOYSA-N
XLogP3.65
TPSA121.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.37
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]quinazolin-4-amine?
The IUPAC name of 7-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]quinazolin-4-amine (CID 162721888) is 7-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]quinazolin-4-amine.
What is the SMILES notation for 7-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]quinazolin-4-amine?
The canonical SMILES for 7-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]quinazolin-4-amine is Nc1ncnc2cc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4F)nn3)ccc12.
What is the InChIKey of 7-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]quinazolin-4-amine?
The InChIKey is OVEHPKMVKCTACS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F3N8O/c21-14-5-11(19-28-29-20(32-19)17(22)23)1-2-12(14)7-31-8-16(27-30-31)10-3-4-13-15(6-10)25-9-26-18(13)24/h1-6,8-9,17H,7H2,(H2,24,25,26).
What are the key properties of 7-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]quinazolin-4-amine?
7-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]quinazolin-4-amine has a molecular weight of 438.37 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2-fluorophenyl]methyl]triazol-4-yl]quinazolin-4-amine is sourced from PubChem (CID 162721888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).