6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]thieno[2,3-d]pyrimidin-4-amine

C18H12F2N8OS — CID 162722184

IUPAC6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]thieno[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2sc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)nn3)cc12
InChIInChI=1S/C18H12F2N8OS/c19-14(20)17-26-25-16(29-17)10-3-1-9(2-4-10)6-28-7-12(24-27-28)13-5-11-15(21)22-8-23-18(11)30-13/h1-5,7-8,14H,6H2,(H2,21,22,23)
InChIKeyJAHWQEJURRSBMP-UHFFFAOYSA-N
MW426.41 g/mol
LogP3.57
Rot. Bonds5

About 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]thieno[2,3-d]pyrimidin-4-amine

6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 162722184) has the molecular formula C18H12F2N8OS and a molecular weight of 426.41 g/mol. Its IUPAC name is 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]thieno[2,3-d]pyrimidin-4-amine
PubChem CID162722184
Molecular FormulaC18H12F2N8OS
Molecular Weight426.41 g/mol
Exact Mass426.08
IUPAC Name6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]thieno[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2sc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)nn3)cc12
InChIInChI=1S/C18H12F2N8OS/c19-14(20)17-26-25-16(29-17)10-3-1-9(2-4-10)6-28-7-12(24-27-28)13-5-11-15(21)22-8-23-18(11)30-13/h1-5,7-8,14H,6H2,(H2,21,22,23)
InChIKeyJAHWQEJURRSBMP-UHFFFAOYSA-N
XLogP3.57
TPSA121.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.41
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]thieno[2,3-d]pyrimidin-4-amine (CID 162722184) is 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]thieno[2,3-d]pyrimidin-4-amine is Nc1ncnc2sc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)cc4)nn3)cc12.
What is the InChIKey of 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is JAHWQEJURRSBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12F2N8OS/c19-14(20)17-26-25-16(29-17)10-3-1-9(2-4-10)6-28-7-12(24-27-28)13-5-11-15(21)22-8-23-18(11)30-13/h1-5,7-8,14H,6H2,(H2,21,22,23).
What are the key properties of 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]thieno[2,3-d]pyrimidin-4-amine?
6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 426.41 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]phenyl]methyl]triazol-4-yl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 162722184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).