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

C18H10F4N8OS — CID 162722086

IUPAC6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,3-difluorophenyl]methyl]triazol-4-yl]thieno[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2sc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)c(F)c4F)nn3)cc12
InChIInChI=1S/C18H10F4N8OS/c19-12-7(1-2-8(13(12)20)16-27-28-17(31-16)14(21)22)4-30-5-10(26-29-30)11-3-9-15(23)24-6-25-18(9)32-11/h1-3,5-6,14H,4H2,(H2,23,24,25)
InChIKeyBBAOBUJDUNMHSI-UHFFFAOYSA-N
MW462.39 g/mol
LogP3.85
Rot. Bonds5

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

6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,3-difluorophenyl]methyl]triazol-4-yl]thieno[2,3-d]pyrimidin-4-amine (PubChem CID 162722086) has the molecular formula C18H10F4N8OS and a molecular weight of 462.39 g/mol. Its IUPAC name is 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,3-difluorophenyl]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]-2,3-difluorophenyl]methyl]triazol-4-yl]thieno[2,3-d]pyrimidin-4-amine
PubChem CID162722086
Molecular FormulaC18H10F4N8OS
Molecular Weight462.39 g/mol
Exact Mass462.06
IUPAC Name6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,3-difluorophenyl]methyl]triazol-4-yl]thieno[2,3-d]pyrimidin-4-amine
SMILESNc1ncnc2sc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)c(F)c4F)nn3)cc12
InChIInChI=1S/C18H10F4N8OS/c19-12-7(1-2-8(13(12)20)16-27-28-17(31-16)14(21)22)4-30-5-10(26-29-30)11-3-9-15(23)24-6-25-18(9)32-11/h1-3,5-6,14H,4H2,(H2,23,24,25)
InChIKeyBBAOBUJDUNMHSI-UHFFFAOYSA-N
XLogP3.85
TPSA121.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.39
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,3-difluorophenyl]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]-2,3-difluorophenyl]methyl]triazol-4-yl]thieno[2,3-d]pyrimidin-4-amine (CID 162722086) is 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,3-difluorophenyl]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]-2,3-difluorophenyl]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]-2,3-difluorophenyl]methyl]triazol-4-yl]thieno[2,3-d]pyrimidin-4-amine is Nc1ncnc2sc(-c3cn(Cc4ccc(-c5nnc(C(F)F)o5)c(F)c4F)nn3)cc12.
What is the InChIKey of 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,3-difluorophenyl]methyl]triazol-4-yl]thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is BBAOBUJDUNMHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F4N8OS/c19-12-7(1-2-8(13(12)20)16-27-28-17(31-16)14(21)22)4-30-5-10(26-29-30)11-3-9-15(23)24-6-25-18(9)32-11/h1-3,5-6,14H,4H2,(H2,23,24,25).
What are the key properties of 6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,3-difluorophenyl]methyl]triazol-4-yl]thieno[2,3-d]pyrimidin-4-amine?
6-[1-[[4-[5-(difluoromethyl)-1,3,4-oxadiazol-2-yl]-2,3-difluorophenyl]methyl]triazol-4-yl]thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 462.39 g/mol, XLogP of 3.85, 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]-2,3-difluorophenyl]methyl]triazol-4-yl]thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 162722086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).