6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]triazol-4-yl]-N-methylquinazolin-2-amine

C21H14F4N8O — CID 162722143

IUPAC6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]triazol-4-yl]-N-methylquinazolin-2-amine
SMILESCNc1ncc2cc(-c3cn(Cc4cc(F)c(-c5nnc(C(F)F)o5)cc4F)nn3)ccc2n1
InChIInChI=1S/C21H14F4N8O/c1-26-21-27-7-11-4-10(2-3-16(11)28-21)17-9-33(32-29-17)8-12-5-15(23)13(6-14(12)22)19-30-31-20(34-19)18(24)25/h2-7,9,18H,8H2,1H3,(H,26,27,28)
InChIKeyFOYVBIXQONKUGR-UHFFFAOYSA-N
MW470.39 g/mol
LogP4.24
Rot. Bonds6

About 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]triazol-4-yl]-N-methylquinazolin-2-amine

6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]triazol-4-yl]-N-methylquinazolin-2-amine (PubChem CID 162722143) has the molecular formula C21H14F4N8O and a molecular weight of 470.39 g/mol. Its IUPAC name is 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]triazol-4-yl]-N-methylquinazolin-2-amine.

Molecular Properties

Compound Name6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]triazol-4-yl]-N-methylquinazolin-2-amine
PubChem CID162722143
Molecular FormulaC21H14F4N8O
Molecular Weight470.39 g/mol
Exact Mass470.12
IUPAC Name6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]triazol-4-yl]-N-methylquinazolin-2-amine
SMILESCNc1ncc2cc(-c3cn(Cc4cc(F)c(-c5nnc(C(F)F)o5)cc4F)nn3)ccc2n1
InChIInChI=1S/C21H14F4N8O/c1-26-21-27-7-11-4-10(2-3-16(11)28-21)17-9-33(32-29-17)8-12-5-15(23)13(6-14(12)22)19-30-31-20(34-19)18(24)25/h2-7,9,18H,8H2,1H3,(H,26,27,28)
InChIKeyFOYVBIXQONKUGR-UHFFFAOYSA-N
XLogP4.24
TPSA107.44 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.39
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]triazol-4-yl]-N-methylquinazolin-2-amine?
The IUPAC name of 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]triazol-4-yl]-N-methylquinazolin-2-amine (CID 162722143) is 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]triazol-4-yl]-N-methylquinazolin-2-amine.
What is the SMILES notation for 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]triazol-4-yl]-N-methylquinazolin-2-amine?
The canonical SMILES for 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]triazol-4-yl]-N-methylquinazolin-2-amine is CNc1ncc2cc(-c3cn(Cc4cc(F)c(-c5nnc(C(F)F)o5)cc4F)nn3)ccc2n1.
What is the InChIKey of 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]triazol-4-yl]-N-methylquinazolin-2-amine?
The InChIKey is FOYVBIXQONKUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F4N8O/c1-26-21-27-7-11-4-10(2-3-16(11)28-21)17-9-33(32-29-17)8-12-5-15(23)13(6-14(12)22)19-30-31-20(34-19)18(24)25/h2-7,9,18H,8H2,1H3,(H,26,27,28).
What are the key properties of 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]triazol-4-yl]-N-methylquinazolin-2-amine?
6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]triazol-4-yl]-N-methylquinazolin-2-amine has a molecular weight of 470.39 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,5-difluorophenyl]methyl]triazol-4-yl]-N-methylquinazolin-2-amine is sourced from PubChem (CID 162722143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).