2-[6-[[4-[2-amino-7-(difluoromethyl)thieno[3,2-d]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol

C18H17F2N7OS — CID 164855150

IUPAC2-[6-[[4-[2-amino-7-(difluoromethyl)thieno[3,2-d]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1cccc(Cn2cc(-c3nc(N)nc4c(C(F)F)csc34)nn2)n1
InChIInChI=1S/C18H17F2N7OS/c1-18(2,28)12-5-3-4-9(22-12)6-27-7-11(25-26-27)14-15-13(23-17(21)24-14)10(8-29-15)16(19)20/h3-5,7-8,16,28H,6H2,1-2H3,(H2,21,23,24)
InChIKeyPJRGZBFYVIFWFQ-UHFFFAOYSA-N
MW417.45 g/mol
LogP3.14
Rot. Bonds5

About 2-[6-[[4-[2-amino-7-(difluoromethyl)thieno[3,2-d]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol

2-[6-[[4-[2-amino-7-(difluoromethyl)thieno[3,2-d]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol (PubChem CID 164855150) has the molecular formula C18H17F2N7OS and a molecular weight of 417.45 g/mol. Its IUPAC name is 2-[6-[[4-[2-amino-7-(difluoromethyl)thieno[3,2-d]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[6-[[4-[2-amino-7-(difluoromethyl)thieno[3,2-d]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol
PubChem CID164855150
Molecular FormulaC18H17F2N7OS
Molecular Weight417.45 g/mol
Exact Mass417.12
IUPAC Name2-[6-[[4-[2-amino-7-(difluoromethyl)thieno[3,2-d]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1cccc(Cn2cc(-c3nc(N)nc4c(C(F)F)csc34)nn2)n1
InChIInChI=1S/C18H17F2N7OS/c1-18(2,28)12-5-3-4-9(22-12)6-27-7-11(25-26-27)14-15-13(23-17(21)24-14)10(8-29-15)16(19)20/h3-5,7-8,16,28H,6H2,1-2H3,(H2,21,23,24)
InChIKeyPJRGZBFYVIFWFQ-UHFFFAOYSA-N
XLogP3.14
TPSA115.63 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[6-[[4-[2-amino-7-(difluoromethyl)thieno[3,2-d]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol with MolForge

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Related Compounds

4-(5-Methylpyridin-2-yl)-1-(2-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-ol
CID 72841751
(1R)-1-phenyl-2-[[4-[4-[[(3R)-pyrrolidin-3-yl]amino]thieno[3,2-d]pyrimidin-2-yl]-2-pyridinyl]amino]ethanol
CID 89596372
(1R)-1-(4-fluorophenyl)-1-[2-[4-[6-(5-methylthiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032915
(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(5-methylthiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032919
US11685744, Example 29
CID 164709783
US11685744, Example 102
CID 164709858
US11685744, Example 17
CID 164709910
US11685744, Example 104
CID 164709940
2-(1-{[1-(7-methylthieno[3,2-d]pyrimidin-4-yl)piperidin-4-yl]methyl}-1H-1,2,3-triazol-4-yl)propan-2-ol
CID 46995201
2-(2,4-Difluorophenyl)-3-[4-[6-[methyl(2-thiophen-2-ylethyl)amino]-3-pyridinyl]piperazin-1-yl]-1-(1,2,4-triazol-1-yl)butan-2-ol
CID 25131418
2-[2-(3-fluoro-4-pyridinyl)-4-[[(3R)-pyrrolidin-3-yl]amino]thieno[3,2-d]pyrimidin-7-yl]propan-2-ol
CID 117674783
1-(4-Fluorophenyl)-1-[2-[4-[6-(5-methylthiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 123536195

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[4-[2-amino-7-(difluoromethyl)thieno[3,2-d]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol?
The IUPAC name of 2-[6-[[4-[2-amino-7-(difluoromethyl)thieno[3,2-d]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol (CID 164855150) is 2-[6-[[4-[2-amino-7-(difluoromethyl)thieno[3,2-d]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[6-[[4-[2-amino-7-(difluoromethyl)thieno[3,2-d]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[6-[[4-[2-amino-7-(difluoromethyl)thieno[3,2-d]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol is CC(C)(O)c1cccc(Cn2cc(-c3nc(N)nc4c(C(F)F)csc34)nn2)n1.
What is the InChIKey of 2-[6-[[4-[2-amino-7-(difluoromethyl)thieno[3,2-d]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol?
The InChIKey is PJRGZBFYVIFWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N7OS/c1-18(2,28)12-5-3-4-9(22-12)6-27-7-11(25-26-27)14-15-13(23-17(21)24-14)10(8-29-15)16(19)20/h3-5,7-8,16,28H,6H2,1-2H3,(H2,21,23,24).
What are the key properties of 2-[6-[[4-[2-amino-7-(difluoromethyl)thieno[3,2-d]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol?
2-[6-[[4-[2-amino-7-(difluoromethyl)thieno[3,2-d]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol has a molecular weight of 417.45 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[4-[2-amino-7-(difluoromethyl)thieno[3,2-d]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol is sourced from PubChem (CID 164855150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).