1-[2-(3-methyltriazolo[4,5-b]pyridin-6-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethoxy)cyclobutan-1-ol

C17H13F3N6O2S — CID 172542340

IUPAC1-[2-(3-methyltriazolo[4,5-b]pyridin-6-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethoxy)cyclobutan-1-ol
SMILESCn1nnc2cc(-c3ncc4cc(C5(O)CC(OC(F)(F)F)C5)sc4n3)cnc21
InChIInChI=1S/C17H13F3N6O2S/c1-26-14-11(24-25-26)2-8(6-22-14)13-21-7-9-3-12(29-15(9)23-13)16(27)4-10(5-16)28-17(18,19)20/h2-3,6-7,10,27H,4-5H2,1H3
InChIKeyKSTANGVWSPHAAG-UHFFFAOYSA-N
MW422.39 g/mol
LogP2.92
Rot. Bonds3

About 1-[2-(3-methyltriazolo[4,5-b]pyridin-6-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethoxy)cyclobutan-1-ol

1-[2-(3-methyltriazolo[4,5-b]pyridin-6-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethoxy)cyclobutan-1-ol (PubChem CID 172542340) has the molecular formula C17H13F3N6O2S and a molecular weight of 422.39 g/mol. Its IUPAC name is 1-[2-(3-methyltriazolo[4,5-b]pyridin-6-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethoxy)cyclobutan-1-ol.

Molecular Properties

Compound Name1-[2-(3-methyltriazolo[4,5-b]pyridin-6-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethoxy)cyclobutan-1-ol
PubChem CID172542340
Molecular FormulaC17H13F3N6O2S
Molecular Weight422.39 g/mol
Exact Mass422.08
IUPAC Name1-[2-(3-methyltriazolo[4,5-b]pyridin-6-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethoxy)cyclobutan-1-ol
SMILESCn1nnc2cc(-c3ncc4cc(C5(O)CC(OC(F)(F)F)C5)sc4n3)cnc21
InChIInChI=1S/C17H13F3N6O2S/c1-26-14-11(24-25-26)2-8(6-22-14)13-21-7-9-3-12(29-15(9)23-13)16(27)4-10(5-16)28-17(18,19)20/h2-3,6-7,10,27H,4-5H2,1H3
InChIKeyKSTANGVWSPHAAG-UHFFFAOYSA-N
XLogP2.92
TPSA98.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-methyltriazolo[4,5-b]pyridin-6-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethoxy)cyclobutan-1-ol?
The IUPAC name of 1-[2-(3-methyltriazolo[4,5-b]pyridin-6-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethoxy)cyclobutan-1-ol (CID 172542340) is 1-[2-(3-methyltriazolo[4,5-b]pyridin-6-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethoxy)cyclobutan-1-ol.
What is the SMILES notation for 1-[2-(3-methyltriazolo[4,5-b]pyridin-6-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethoxy)cyclobutan-1-ol?
The canonical SMILES for 1-[2-(3-methyltriazolo[4,5-b]pyridin-6-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethoxy)cyclobutan-1-ol is Cn1nnc2cc(-c3ncc4cc(C5(O)CC(OC(F)(F)F)C5)sc4n3)cnc21.
What is the InChIKey of 1-[2-(3-methyltriazolo[4,5-b]pyridin-6-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethoxy)cyclobutan-1-ol?
The InChIKey is KSTANGVWSPHAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N6O2S/c1-26-14-11(24-25-26)2-8(6-22-14)13-21-7-9-3-12(29-15(9)23-13)16(27)4-10(5-16)28-17(18,19)20/h2-3,6-7,10,27H,4-5H2,1H3.
What are the key properties of 1-[2-(3-methyltriazolo[4,5-b]pyridin-6-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethoxy)cyclobutan-1-ol?
1-[2-(3-methyltriazolo[4,5-b]pyridin-6-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethoxy)cyclobutan-1-ol has a molecular weight of 422.39 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-methyltriazolo[4,5-b]pyridin-6-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethoxy)cyclobutan-1-ol is sourced from PubChem (CID 172542340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).