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

C25H29FN6O — CID 134576893

IUPAC2-[2-[1-(3-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine
SMILESCNCCC(Oc1ccccc1-n1nc2c(N(C)C)nnc(C)c2c1C)c1cccc(F)c1
InChIInChI=1S/C25H29FN6O/c1-16-23-17(2)32(30-24(23)25(29-28-16)31(4)5)20-11-6-7-12-22(20)33-21(13-14-27-3)18-9-8-10-19(26)15-18/h6-12,15,21,27H,13-14H2,1-5H3
InChIKeyZXGPJMQDXKTUMC-UHFFFAOYSA-N
MW448.55 g/mol
LogP4.37
Rot. Bonds8

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

2-[2-[1-(3-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine (PubChem CID 134576893) has the molecular formula C25H29FN6O and a molecular weight of 448.55 g/mol. Its IUPAC name is 2-[2-[1-(3-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine.

Molecular Properties

Compound Name2-[2-[1-(3-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine
PubChem CID134576893
Molecular FormulaC25H29FN6O
Molecular Weight448.55 g/mol
Exact Mass448.24
IUPAC Name2-[2-[1-(3-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine
SMILESCNCCC(Oc1ccccc1-n1nc2c(N(C)C)nnc(C)c2c1C)c1cccc(F)c1
InChIInChI=1S/C25H29FN6O/c1-16-23-17(2)32(30-24(23)25(29-28-16)31(4)5)20-11-6-7-12-22(20)33-21(13-14-27-3)18-9-8-10-19(26)15-18/h6-12,15,21,27H,13-14H2,1-5H3
InChIKeyZXGPJMQDXKTUMC-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-[2-[1-(3-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine?
The IUPAC name of 2-[2-[1-(3-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine (CID 134576893) is 2-[2-[1-(3-fluorophenyl)-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-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine?
The canonical SMILES for 2-[2-[1-(3-fluorophenyl)-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)c1cccc(F)c1.
What is the InChIKey of 2-[2-[1-(3-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine?
The InChIKey is ZXGPJMQDXKTUMC-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)20-11-6-7-12-22(20)33-21(13-14-27-3)18-9-8-10-19(26)15-18/h6-12,15,21,27H,13-14H2,1-5H3.
What are the key properties of 2-[2-[1-(3-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine?
2-[2-[1-(3-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-[2-[1-(3-fluorophenyl)-3-(methylamino)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine is sourced from PubChem (CID 134576893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).