2-[2-[1-(3,5-difluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine

C25H28F2N6O — CID 134576897

IUPAC2-[2-[1-(3,5-difluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine
SMILESCNCCC(Oc1ccccc1-n1nc2c(N(C)C)nnc(C)c2c1C)c1cc(F)cc(F)c1
InChIInChI=1S/C25H28F2N6O/c1-15-23-16(2)33(31-24(23)25(30-29-15)32(4)5)20-8-6-7-9-22(20)34-21(10-11-28-3)17-12-18(26)14-19(27)13-17/h6-9,12-14,21,28H,10-11H2,1-5H3
InChIKeyZOEISKMFWZEOPZ-UHFFFAOYSA-N
MW466.54 g/mol
LogP4.51
Rot. Bonds8

About 2-[2-[1-(3,5-difluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine

2-[2-[1-(3,5-difluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine (PubChem CID 134576897) has the molecular formula C25H28F2N6O and a molecular weight of 466.54 g/mol. Its IUPAC name is 2-[2-[1-(3,5-difluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine.

Molecular Properties

Compound Name2-[2-[1-(3,5-difluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine
PubChem CID134576897
Molecular FormulaC25H28F2N6O
Molecular Weight466.54 g/mol
Exact Mass466.23
IUPAC Name2-[2-[1-(3,5-difluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine
SMILESCNCCC(Oc1ccccc1-n1nc2c(N(C)C)nnc(C)c2c1C)c1cc(F)cc(F)c1
InChIInChI=1S/C25H28F2N6O/c1-15-23-16(2)33(31-24(23)25(30-29-15)32(4)5)20-8-6-7-9-22(20)34-21(10-11-28-3)17-12-18(26)14-19(27)13-17/h6-9,12-14,21,28H,10-11H2,1-5H3
InChIKeyZOEISKMFWZEOPZ-UHFFFAOYSA-N
XLogP4.51
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.54
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-(3,5-difluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine?
The IUPAC name of 2-[2-[1-(3,5-difluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine (CID 134576897) is 2-[2-[1-(3,5-difluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine.
What is the SMILES notation for 2-[2-[1-(3,5-difluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine?
The canonical SMILES for 2-[2-[1-(3,5-difluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine is CNCCC(Oc1ccccc1-n1nc2c(N(C)C)nnc(C)c2c1C)c1cc(F)cc(F)c1.
What is the InChIKey of 2-[2-[1-(3,5-difluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine?
The InChIKey is ZOEISKMFWZEOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F2N6O/c1-15-23-16(2)33(31-24(23)25(30-29-15)32(4)5)20-8-6-7-9-22(20)34-21(10-11-28-3)17-12-18(26)14-19(27)13-17/h6-9,12-14,21,28H,10-11H2,1-5H3.
What are the key properties of 2-[2-[1-(3,5-difluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine?
2-[2-[1-(3,5-difluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine has a molecular weight of 466.54 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-(3,5-difluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine is sourced from PubChem (CID 134576897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).