N-[(4-aminopyrimidin-2-yl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

C13H13F3N8 — CID 75440692

IUPACN-[(4-aminopyrimidin-2-yl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1c(NCc2nccc(N)n2)nn2c(C(F)(F)F)nnc2c1C
InChIInChI=1S/C13H13F3N8/c1-6-7(2)11-21-22-12(13(14,15)16)24(11)23-10(6)19-5-9-18-4-3-8(17)20-9/h3-4H,5H2,1-2H3,(H,19,23)(H2,17,18,20)
InChIKeyCSOMVJLRXPHORM-UHFFFAOYSA-N
MW338.30 g/mol
LogP1.74
Rot. Bonds3

About N-[(4-aminopyrimidin-2-yl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine

N-[(4-aminopyrimidin-2-yl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (PubChem CID 75440692) has the molecular formula C13H13F3N8 and a molecular weight of 338.30 g/mol. Its IUPAC name is N-[(4-aminopyrimidin-2-yl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.

Molecular Properties

Compound NameN-[(4-aminopyrimidin-2-yl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
PubChem CID75440692
Molecular FormulaC13H13F3N8
Molecular Weight338.30 g/mol
Exact Mass338.12
IUPAC NameN-[(4-aminopyrimidin-2-yl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine
SMILESCc1c(NCc2nccc(N)n2)nn2c(C(F)(F)F)nnc2c1C
InChIInChI=1S/C13H13F3N8/c1-6-7(2)11-21-22-12(13(14,15)16)24(11)23-10(6)19-5-9-18-4-3-8(17)20-9/h3-4H,5H2,1-2H3,(H,19,23)(H2,17,18,20)
InChIKeyCSOMVJLRXPHORM-UHFFFAOYSA-N
XLogP1.74
TPSA106.91 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.30
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[(4-aminopyrimidin-2-yl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-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 N-[(4-aminopyrimidin-2-yl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The IUPAC name of N-[(4-aminopyrimidin-2-yl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine (CID 75440692) is N-[(4-aminopyrimidin-2-yl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine.
What is the SMILES notation for N-[(4-aminopyrimidin-2-yl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The canonical SMILES for N-[(4-aminopyrimidin-2-yl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is Cc1c(NCc2nccc(N)n2)nn2c(C(F)(F)F)nnc2c1C.
What is the InChIKey of N-[(4-aminopyrimidin-2-yl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
The InChIKey is CSOMVJLRXPHORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N8/c1-6-7(2)11-21-22-12(13(14,15)16)24(11)23-10(6)19-5-9-18-4-3-8(17)20-9/h3-4H,5H2,1-2H3,(H,19,23)(H2,17,18,20).
What are the key properties of N-[(4-aminopyrimidin-2-yl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine?
N-[(4-aminopyrimidin-2-yl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine has a molecular weight of 338.30 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminopyrimidin-2-yl)methyl]-7,8-dimethyl-3-(trifluoromethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-amine is sourced from PubChem (CID 75440692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).