2-[[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

C16H14F3N7OS — CID 137266202

IUPAC2-[[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1c(N(C)Cc2nc3ccsc3c(=O)[nH]2)nn2c(C(F)(F)F)nnc2c1C
InChIInChI=1S/C16H14F3N7OS/c1-7-8(2)13(24-26-12(7)22-23-15(26)16(17,18)19)25(3)6-10-20-9-4-5-28-11(9)14(27)21-10/h4-5H,6H2,1-3H3,(H,20,21,27)
InChIKeyBZMKTGUFJFCAQE-UHFFFAOYSA-N
MW409.40 g/mol
LogP2.69
Rot. Bonds3

About 2-[[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one

2-[[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 137266202) has the molecular formula C16H14F3N7OS and a molecular weight of 409.40 g/mol. Its IUPAC name is 2-[[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
PubChem CID137266202
Molecular FormulaC16H14F3N7OS
Molecular Weight409.40 g/mol
Exact Mass409.09
IUPAC Name2-[[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
SMILESCc1c(N(C)Cc2nc3ccsc3c(=O)[nH]2)nn2c(C(F)(F)F)nnc2c1C
InChIInChI=1S/C16H14F3N7OS/c1-7-8(2)13(24-26-12(7)22-23-15(26)16(17,18)19)25(3)6-10-20-9-4-5-28-11(9)14(27)21-10/h4-5H,6H2,1-3H3,(H,20,21,27)
InChIKeyBZMKTGUFJFCAQE-UHFFFAOYSA-N
XLogP2.69
TPSA92.07 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

2-[[methyl-(4,5,6-trimethylpyrimidin-2-yl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 163317705
2-[[methyl-[4-(trifluoromethyl)-1,3-thiazol-2-yl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137266192
methyl 4-[[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]benzoate
CID 133367949
2-[[methyl-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137266300
N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]methanesulfonamide
CID 135992532
2-[[1,3-benzothiazol-2-yl(methyl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 137266156
2-[[(2-hydroxy-2-phenylpropyl)-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136532006
2-[[[(2R)-2-hydroxy-2-phenylpropyl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 136857776
2-[[methyl(pyrrolidin-3-yl)amino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one;hydrochloride
CID 137154605
N,3-dimethyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]thiophene-2-carboxamide
CID 137294343
2-[3,5-dimethyl-1-[3-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methyl-2-oxo-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]acetamide
CID 137294415
2-[[(3-fluorophenyl)methyl-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one
CID 135777082

Frequently Asked Questions

What is the IUPAC name of 2-[[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-[[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one (CID 137266202) is 2-[[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-[[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is Cc1c(N(C)Cc2nc3ccsc3c(=O)[nH]2)nn2c(C(F)(F)F)nnc2c1C.
What is the InChIKey of 2-[[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is BZMKTGUFJFCAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3N7OS/c1-7-8(2)13(24-26-12(7)22-23-15(26)16(17,18)19)25(3)6-10-20-9-4-5-28-11(9)14(27)21-10/h4-5H,6H2,1-3H3,(H,20,21,27).
What are the key properties of 2-[[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one?
2-[[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 409.40 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-methylamino]methyl]-3H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 137266202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).