N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine

C25H19FN6O2 — CID 6539443

About N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine (PubChem CID 6539443) has the molecular formula C25H19FN6O2 and a molecular weight of 454.47 g/mol. Its IUPAC name is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine
• PubChem CID: 6539443
• Molecular Formula: C25H19FN6O2
• Molecular Weight: 454.47 g/mol
• Exact Mass: 454.16
• IUPAC Name: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine
• SMILES: Cc1ccc2c(-c3ccnc(Nc4ccc5c(c4)OCCO5)n3)c(-c3ccc(F)cc3)nn2n1
• InChI: InChI=1S/C25H19FN6O2/c1-15-2-8-20-23(24(31-32(20)30-15)16-3-5-17(26)6-4-16)19-10-11-27-25(29-19)28-18-7-9-21-22(14-18)34-13-12-33-21/h2-11,14H,12-13H2,1H3,(H,27,28,29)
• InChIKey: MYSOMHSTKVRJRA-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 86.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.47
LogP ≤ 5	4.82
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-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine?

The IUPAC name of N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine (CID 6539443) is N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(4-fluorophenyl)-6-methylpyrazolo[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-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine?

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

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

The InChIKey is MYSOMHSTKVRJRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19FN6O2/c1-15-2-8-20-23(24(31-32(20)30-15)16-3-5-17(26)6-4-16)19-10-11-27-25(29-19)28-18-7-9-21-22(14-18)34-13-12-33-21/h2-11,14H,12-13H2,1H3,(H,27,28,29).

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

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine has a molecular weight of 454.47 g/mol, XLogP of 4.82, 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-[2-(4-fluorophenyl)-6-methylpyrazolo[1,5-b]pyridazin-3-yl]pyrimidin-2-amine is sourced from PubChem (CID 6539443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).