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

C18H11F3N8OS — CID 162722669

IUPAC6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]thieno[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2sc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)c(F)c4)nn3)cc12
InChIInChI=1S/C18H11F3N8OS/c19-11-3-8(1-2-9(11)16-26-27-17(30-16)14(20)21)5-29-6-12(25-28-29)13-4-10-15(22)23-7-24-18(10)31-13/h1-4,6-7,14H,5H2,(H2,22,23,24)
InChIKeyRVQGDROXXNHILT-UHFFFAOYSA-N
MW444.40 g/mol
LogP3.71
Rot. Bonds5

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

6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 162722669) has the molecular formula C18H11F3N8OS and a molecular weight of 444.40 g/mol. Its IUPAC name is 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]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]-3-fluorophenyl]methyl]triazol-4-yl]thieno[2,3-d]pyrimidin-4-amine
PubChem CID162722669
Molecular FormulaC18H11F3N8OS
Molecular Weight444.40 g/mol
Exact Mass444.07
IUPAC Name6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]thieno[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2sc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)c(F)c4)nn3)cc12
InChIInChI=1S/C18H11F3N8OS/c19-11-3-8(1-2-9(11)16-26-27-17(30-16)14(20)21)5-29-6-12(25-28-29)13-4-10-15(22)23-7-24-18(10)31-13/h1-4,6-7,14H,5H2,(H2,22,23,24)
InChIKeyRVQGDROXXNHILT-UHFFFAOYSA-N
XLogP3.71
TPSA121.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.40
LogP ≤ 53.71
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]-3-fluorophenyl]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]-3-fluorophenyl]methyl]triazol-4-yl]thieno[2,3-d]pyrimidin-4-amine (CID 162722669) is 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]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]-3-fluorophenyl]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]-3-fluorophenyl]methyl]triazol-4-yl]thieno[2,3-d]pyrimidin-4-amine is Nc1ncnc2sc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)c(F)c4)nn3)cc12.
What is the InChIKey of 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is RVQGDROXXNHILT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11F3N8OS/c19-11-3-8(1-2-9(11)16-26-27-17(30-16)14(20)21)5-29-6-12(25-28-29)13-4-10-15(22)23-7-24-18(10)31-13/h1-4,6-7,14H,5H2,(H2,22,23,24).
What are the key properties of 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]thieno[2,3-d]pyrimidin-4-amine?
6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-3-fluorophenyl]methyl]triazol-4-yl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 444.40 g/mol, XLogP of 3.71, 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]-3-fluorophenyl]methyl]triazol-4-yl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 162722669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).