5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-methyl-3-(2,2,2-trifluoro-1-pyridin-2-ylethoxy)pyrazolo[3,4-c]pyridazine

C25H28F3N7O3 — CID 170786502

About 5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-methyl-3-(2,2,2-trifluoro-1-pyridin-2-ylethoxy)pyrazolo[3,4-c]pyridazine

5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-methyl-3-(2,2,2-trifluoro-1-pyridin-2-ylethoxy)pyrazolo[3,4-c]pyridazine (PubChem CID 170786502) has the molecular formula C25H28F3N7O3 and a molecular weight of 531.54 g/mol. Its IUPAC name is 5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-methyl-3-(2,2,2-trifluoro-1-pyridin-2-ylethoxy)pyrazolo[3,4-c]pyridazine.

Molecular Properties

• Compound Name: 5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-methyl-3-(2,2,2-trifluoro-1-pyridin-2-ylethoxy)pyrazolo[3,4-c]pyridazine
• PubChem CID: 170786502
• Molecular Formula: C25H28F3N7O3
• Molecular Weight: 531.54 g/mol
• Exact Mass: 531.22
• IUPAC Name: 5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-methyl-3-(2,2,2-trifluoro-1-pyridin-2-ylethoxy)pyrazolo[3,4-c]pyridazine
• SMILES: Cn1nc(OC(c2ccccn2)C(F)(F)F)c2cc(-c3cnc(OC(C)(C)C)nc3OC(C)(C)C)nnc21
• InChI: InChI=1S/C25H28F3N7O3/c1-23(2,3)37-20-15(13-30-22(31-20)38-24(4,5)6)17-12-14-19(33-32-17)35(7)34-21(14)36-18(25(26,27)28)16-10-8-9-11-29-16/h8-13,18H,1-7H3
• InChIKey: LZZSATXGNYQXDX-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 109.96 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.54
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-methyl-3-(2,2,2-trifluoro-1-pyridin-2-ylethoxy)pyrazolo[3,4-c]pyridazine?

The IUPAC name of 5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-methyl-3-(2,2,2-trifluoro-1-pyridin-2-ylethoxy)pyrazolo[3,4-c]pyridazine (CID 170786502) is 5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-methyl-3-(2,2,2-trifluoro-1-pyridin-2-ylethoxy)pyrazolo[3,4-c]pyridazine.

What is the SMILES notation for 5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-methyl-3-(2,2,2-trifluoro-1-pyridin-2-ylethoxy)pyrazolo[3,4-c]pyridazine?

The canonical SMILES for 5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-methyl-3-(2,2,2-trifluoro-1-pyridin-2-ylethoxy)pyrazolo[3,4-c]pyridazine is Cn1nc(OC(c2ccccn2)C(F)(F)F)c2cc(-c3cnc(OC(C)(C)C)nc3OC(C)(C)C)nnc21.

What is the InChIKey of 5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-methyl-3-(2,2,2-trifluoro-1-pyridin-2-ylethoxy)pyrazolo[3,4-c]pyridazine?

The InChIKey is LZZSATXGNYQXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N7O3/c1-23(2,3)37-20-15(13-30-22(31-20)38-24(4,5)6)17-12-14-19(33-32-17)35(7)34-21(14)36-18(25(26,27)28)16-10-8-9-11-29-16/h8-13,18H,1-7H3.

What are the key properties of 5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-methyl-3-(2,2,2-trifluoro-1-pyridin-2-ylethoxy)pyrazolo[3,4-c]pyridazine?

5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-methyl-3-(2,2,2-trifluoro-1-pyridin-2-ylethoxy)pyrazolo[3,4-c]pyridazine has a molecular weight of 531.54 g/mol, XLogP of 5.25, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2,4-bis[(2-methylpropan-2-yl)oxy]pyrimidin-5-yl]-1-methyl-3-(2,2,2-trifluoro-1-pyridin-2-ylethoxy)pyrazolo[3,4-c]pyridazine is sourced from PubChem (CID 170786502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).