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

C25H29FN6O — CID 134564116

IUPAC2-[3-[1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine
SMILESCNCCC(Oc1cccc(-n2nc3c(N(C)C)nnc(C)c3c2C)c1)c1ccccc1F
InChIInChI=1S/C25H29FN6O/c1-16-23-17(2)32(30-24(23)25(29-28-16)31(4)5)18-9-8-10-19(15-18)33-22(13-14-27-3)20-11-6-7-12-21(20)26/h6-12,15,22,27H,13-14H2,1-5H3
InChIKeyOYYQKIBVCXZUMC-UHFFFAOYSA-N
MW448.55 g/mol
LogP4.37
Rot. Bonds8

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

2-[3-[1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine (PubChem CID 134564116) has the molecular formula C25H29FN6O and a molecular weight of 448.55 g/mol. Its IUPAC name is 2-[3-[1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine.

Molecular Properties

Compound Name2-[3-[1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine
PubChem CID134564116
Molecular FormulaC25H29FN6O
Molecular Weight448.55 g/mol
Exact Mass448.24
IUPAC Name2-[3-[1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine
SMILESCNCCC(Oc1cccc(-n2nc3c(N(C)C)nnc(C)c3c2C)c1)c1ccccc1F
InChIInChI=1S/C25H29FN6O/c1-16-23-17(2)32(30-24(23)25(29-28-16)31(4)5)18-9-8-10-19(15-18)33-22(13-14-27-3)20-11-6-7-12-21(20)26/h6-12,15,22,27H,13-14H2,1-5H3
InChIKeyOYYQKIBVCXZUMC-UHFFFAOYSA-N
XLogP4.37
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.37
H-Bond Donors ≤ 51
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,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine?
The IUPAC name of 2-[3-[1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine (CID 134564116) is 2-[3-[1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine.
What is the SMILES notation for 2-[3-[1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine?
The canonical SMILES for 2-[3-[1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine is CNCCC(Oc1cccc(-n2nc3c(N(C)C)nnc(C)c3c2C)c1)c1ccccc1F.
What is the InChIKey of 2-[3-[1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine?
The InChIKey is OYYQKIBVCXZUMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN6O/c1-16-23-17(2)32(30-24(23)25(29-28-16)31(4)5)18-9-8-10-19(15-18)33-22(13-14-27-3)20-11-6-7-12-21(20)26/h6-12,15,22,27H,13-14H2,1-5H3.
What are the key properties of 2-[3-[1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine?
2-[3-[1-(2-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine has a molecular weight of 448.55 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 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,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine is sourced from PubChem (CID 134564116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).