N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine

C26H19F3N6O2 — CID 6539439

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine (PubChem CID 6539439) has the molecular formula C26H19F3N6O2 and a molecular weight of 504.47 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine
• PubChem CID: 6539439
• Molecular Formula: C26H19F3N6O2
• Molecular Weight: 504.47 g/mol
• Exact Mass: 504.15
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine
• SMILES: Cc1ccc2c(-c3ccnc(Nc4ccc5c(c4)OCCO5)n3)c(-c3ccc(C(F)(F)F)cc3)nn2n1
• InChI: InChI=1S/C26H19F3N6O2/c1-15-2-8-20-23(24(34-35(20)33-15)16-3-5-17(6-4-16)26(27,28)29)19-10-11-30-25(32-19)31-18-7-9-21-22(14-18)37-13-12-36-21/h2-11,14H,12-13H2,1H3,(H,30,31,32)
• InChIKey: JLEUOCWABWBHQW-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 86.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.47
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine?

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine (CID 6539439) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine.

What is the SMILES notation for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine?

The canonical SMILES for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine is Cc1ccc2c(-c3ccnc(Nc4ccc5c(c4)OCCO5)n3)c(-c3ccc(C(F)(F)F)cc3)nn2n1.

What is the InChIKey of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine?

The InChIKey is JLEUOCWABWBHQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N6O2/c1-15-2-8-20-23(24(34-35(20)33-15)16-3-5-17(6-4-16)26(27,28)29)19-10-11-30-25(32-19)31-18-7-9-21-22(14-18)37-13-12-36-21/h2-11,14H,12-13H2,1H3,(H,30,31,32).

What are the key properties of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine?

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine has a molecular weight of 504.47 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[6-methyl-2-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 6539439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).