2-[3-[1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,3,4-trimethylpyrazolo[3,4-d]pyridazin-7-amine

C24H27FN6O — CID 134576577

IUPAC2-[3-[1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,3,4-trimethylpyrazolo[3,4-d]pyridazin-7-amine
SMILESCNCCC(Oc1cccc(-n2nc3c(NC)nnc(C)c3c2C)c1)c1ccccc1F
InChIInChI=1S/C24H27FN6O/c1-15-22-16(2)31(30-23(22)24(27-4)29-28-15)17-8-7-9-18(14-17)32-21(12-13-26-3)19-10-5-6-11-20(19)25/h5-11,14,21,26H,12-13H2,1-4H3,(H,27,29)
InChIKeyIDTQWPOYCITOIK-UHFFFAOYSA-N
MW434.52 g/mol
LogP4.34
Rot. Bonds8

About 2-[3-[1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,3,4-trimethylpyrazolo[3,4-d]pyridazin-7-amine

2-[3-[1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,3,4-trimethylpyrazolo[3,4-d]pyridazin-7-amine (PubChem CID 134576577) has the molecular formula C24H27FN6O and a molecular weight of 434.52 g/mol. Its IUPAC name is 2-[3-[1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,3,4-trimethylpyrazolo[3,4-d]pyridazin-7-amine.

Molecular Properties

Compound Name2-[3-[1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,3,4-trimethylpyrazolo[3,4-d]pyridazin-7-amine
PubChem CID134576577
Molecular FormulaC24H27FN6O
Molecular Weight434.52 g/mol
Exact Mass434.22
IUPAC Name2-[3-[1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,3,4-trimethylpyrazolo[3,4-d]pyridazin-7-amine
SMILESCNCCC(Oc1cccc(-n2nc3c(NC)nnc(C)c3c2C)c1)c1ccccc1F
InChIInChI=1S/C24H27FN6O/c1-15-22-16(2)31(30-23(22)24(27-4)29-28-15)17-8-7-9-18(14-17)32-21(12-13-26-3)19-10-5-6-11-20(19)25/h5-11,14,21,26H,12-13H2,1-4H3,(H,27,29)
InChIKeyIDTQWPOYCITOIK-UHFFFAOYSA-N
XLogP4.34
TPSA76.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.52
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,3,4-trimethylpyrazolo[3,4-d]pyridazin-7-amine?
The IUPAC name of 2-[3-[1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,3,4-trimethylpyrazolo[3,4-d]pyridazin-7-amine (CID 134576577) is 2-[3-[1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,3,4-trimethylpyrazolo[3,4-d]pyridazin-7-amine.
What is the SMILES notation for 2-[3-[1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,3,4-trimethylpyrazolo[3,4-d]pyridazin-7-amine?
The canonical SMILES for 2-[3-[1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,3,4-trimethylpyrazolo[3,4-d]pyridazin-7-amine is CNCCC(Oc1cccc(-n2nc3c(NC)nnc(C)c3c2C)c1)c1ccccc1F.
What is the InChIKey of 2-[3-[1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,3,4-trimethylpyrazolo[3,4-d]pyridazin-7-amine?
The InChIKey is IDTQWPOYCITOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O/c1-15-22-16(2)31(30-23(22)24(27-4)29-28-15)17-8-7-9-18(14-17)32-21(12-13-26-3)19-10-5-6-11-20(19)25/h5-11,14,21,26H,12-13H2,1-4H3,(H,27,29).
What are the key properties of 2-[3-[1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,3,4-trimethylpyrazolo[3,4-d]pyridazin-7-amine?
2-[3-[1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,3,4-trimethylpyrazolo[3,4-d]pyridazin-7-amine has a molecular weight of 434.52 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,3,4-trimethylpyrazolo[3,4-d]pyridazin-7-amine is sourced from PubChem (CID 134576577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).