1-[2-([1,2,4]triazolo[4,3-a]pyrimidin-6-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethyl)cyclobutan-1-ol

C16H11F3N6OS — CID 172542036

IUPAC1-[2-([1,2,4]triazolo[4,3-a]pyrimidin-6-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethyl)cyclobutan-1-ol
SMILESOC1(c2cc3cnc(-c4cnc5nncn5c4)nc3s2)CC(C(F)(F)F)C1
InChIInChI=1S/C16H11F3N6OS/c17-16(18,19)10-2-15(26,3-10)11-1-8-4-20-12(23-13(8)27-11)9-5-21-14-24-22-7-25(14)6-9/h1,4-7,10,26H,2-3H2
InChIKeySTGOBDQKPAZGHT-UHFFFAOYSA-N
MW392.37 g/mol
LogP2.96
Rot. Bonds2

About 1-[2-([1,2,4]triazolo[4,3-a]pyrimidin-6-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethyl)cyclobutan-1-ol

1-[2-([1,2,4]triazolo[4,3-a]pyrimidin-6-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethyl)cyclobutan-1-ol (PubChem CID 172542036) has the molecular formula C16H11F3N6OS and a molecular weight of 392.37 g/mol. Its IUPAC name is 1-[2-([1,2,4]triazolo[4,3-a]pyrimidin-6-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethyl)cyclobutan-1-ol.

Molecular Properties

Compound Name1-[2-([1,2,4]triazolo[4,3-a]pyrimidin-6-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethyl)cyclobutan-1-ol
PubChem CID172542036
Molecular FormulaC16H11F3N6OS
Molecular Weight392.37 g/mol
Exact Mass392.07
IUPAC Name1-[2-([1,2,4]triazolo[4,3-a]pyrimidin-6-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethyl)cyclobutan-1-ol
SMILESOC1(c2cc3cnc(-c4cnc5nncn5c4)nc3s2)CC(C(F)(F)F)C1
InChIInChI=1S/C16H11F3N6OS/c17-16(18,19)10-2-15(26,3-10)11-1-8-4-20-12(23-13(8)27-11)9-5-21-14-24-22-7-25(14)6-9/h1,4-7,10,26H,2-3H2
InChIKeySTGOBDQKPAZGHT-UHFFFAOYSA-N
XLogP2.96
TPSA89.09 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[2-([1,2,4]triazolo[4,3-a]pyrimidin-6-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethyl)cyclobutan-1-ol with MolForge

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Related Compounds

1-[6-(2-Methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-3-(trifluoromethyl)cyclobutan-1-ol
CID 172542130
3,3-Dimethyl-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol
CID 172542572
2,2,2-Trifluoro-1-[4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperazin-1-yl]thieno[2,3-d]pyrimidin-6-yl]ethanol
CID 86297873
2,2,2-Trifluoro-1-[4-[4-(5-methyl-1,3,4-thiadiazol-2-yl)piperazin-1-yl]thieno[2,3-d]pyrimidin-6-yl]ethanol
CID 90453099
1-[2-(1-Methylpyrazol-4-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethyl)cyclobutan-1-ol
CID 172542041
(2,2-Difluorocyclopropyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol
CID 172542049
(3,3-Difluorocyclobutyl)-[6-(2-ethylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol
CID 172542061
2,2-Difluoro-5-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]spiro[2.3]hexan-5-ol
CID 172542066
(S)-[(1R)-2,2-difluorocyclopropyl]-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol
CID 172542070
3-Methoxy-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-3-(trifluoromethyl)cyclobutan-1-ol
CID 172542071
2,2-Difluoro-6-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]spiro[3.3]heptan-6-ol
CID 172542072
(2S)-1,1,1-trifluoro-2-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]butan-2-ol
CID 172542074

Frequently Asked Questions

What is the IUPAC name of 1-[2-([1,2,4]triazolo[4,3-a]pyrimidin-6-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethyl)cyclobutan-1-ol?
The IUPAC name of 1-[2-([1,2,4]triazolo[4,3-a]pyrimidin-6-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethyl)cyclobutan-1-ol (CID 172542036) is 1-[2-([1,2,4]triazolo[4,3-a]pyrimidin-6-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethyl)cyclobutan-1-ol.
What is the SMILES notation for 1-[2-([1,2,4]triazolo[4,3-a]pyrimidin-6-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethyl)cyclobutan-1-ol?
The canonical SMILES for 1-[2-([1,2,4]triazolo[4,3-a]pyrimidin-6-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethyl)cyclobutan-1-ol is OC1(c2cc3cnc(-c4cnc5nncn5c4)nc3s2)CC(C(F)(F)F)C1.
What is the InChIKey of 1-[2-([1,2,4]triazolo[4,3-a]pyrimidin-6-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethyl)cyclobutan-1-ol?
The InChIKey is STGOBDQKPAZGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11F3N6OS/c17-16(18,19)10-2-15(26,3-10)11-1-8-4-20-12(23-13(8)27-11)9-5-21-14-24-22-7-25(14)6-9/h1,4-7,10,26H,2-3H2.
What are the key properties of 1-[2-([1,2,4]triazolo[4,3-a]pyrimidin-6-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethyl)cyclobutan-1-ol?
1-[2-([1,2,4]triazolo[4,3-a]pyrimidin-6-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethyl)cyclobutan-1-ol has a molecular weight of 392.37 g/mol, XLogP of 2.96, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-([1,2,4]triazolo[4,3-a]pyrimidin-6-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethyl)cyclobutan-1-ol is sourced from PubChem (CID 172542036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).