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

C26H31FN6O — CID 134576895

IUPAC2-[2-[3-(ethylamino)-1-(3-fluorophenyl)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine
SMILESCCNCCC(Oc1ccccc1-n1nc2c(N(C)C)nnc(C)c2c1C)c1cccc(F)c1
InChIInChI=1S/C26H31FN6O/c1-6-28-15-14-22(19-10-9-11-20(27)16-19)34-23-13-8-7-12-21(23)33-18(3)24-17(2)29-30-26(32(4)5)25(24)31-33/h7-13,16,22,28H,6,14-15H2,1-5H3
InChIKeyYRJUVJWKFHPYSM-UHFFFAOYSA-N
MW462.57 g/mol
LogP4.76
Rot. Bonds9

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

2-[2-[3-(ethylamino)-1-(3-fluorophenyl)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine (PubChem CID 134576895) has the molecular formula C26H31FN6O and a molecular weight of 462.57 g/mol. Its IUPAC name is 2-[2-[3-(ethylamino)-1-(3-fluorophenyl)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine.

Molecular Properties

Compound Name2-[2-[3-(ethylamino)-1-(3-fluorophenyl)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine
PubChem CID134576895
Molecular FormulaC26H31FN6O
Molecular Weight462.57 g/mol
Exact Mass462.25
IUPAC Name2-[2-[3-(ethylamino)-1-(3-fluorophenyl)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine
SMILESCCNCCC(Oc1ccccc1-n1nc2c(N(C)C)nnc(C)c2c1C)c1cccc(F)c1
InChIInChI=1S/C26H31FN6O/c1-6-28-15-14-22(19-10-9-11-20(27)16-19)34-23-13-8-7-12-21(23)33-18(3)24-17(2)29-30-26(32(4)5)25(24)31-33/h7-13,16,22,28H,6,14-15H2,1-5H3
InChIKeyYRJUVJWKFHPYSM-UHFFFAOYSA-N
XLogP4.76
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.57
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[3-(ethylamino)-1-(3-fluorophenyl)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine?
The IUPAC name of 2-[2-[3-(ethylamino)-1-(3-fluorophenyl)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine (CID 134576895) is 2-[2-[3-(ethylamino)-1-(3-fluorophenyl)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine.
What is the SMILES notation for 2-[2-[3-(ethylamino)-1-(3-fluorophenyl)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine?
The canonical SMILES for 2-[2-[3-(ethylamino)-1-(3-fluorophenyl)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine is CCNCCC(Oc1ccccc1-n1nc2c(N(C)C)nnc(C)c2c1C)c1cccc(F)c1.
What is the InChIKey of 2-[2-[3-(ethylamino)-1-(3-fluorophenyl)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine?
The InChIKey is YRJUVJWKFHPYSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31FN6O/c1-6-28-15-14-22(19-10-9-11-20(27)16-19)34-23-13-8-7-12-21(23)33-18(3)24-17(2)29-30-26(32(4)5)25(24)31-33/h7-13,16,22,28H,6,14-15H2,1-5H3.
What are the key properties of 2-[2-[3-(ethylamino)-1-(3-fluorophenyl)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine?
2-[2-[3-(ethylamino)-1-(3-fluorophenyl)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine has a molecular weight of 462.57 g/mol, XLogP of 4.76, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-(ethylamino)-1-(3-fluorophenyl)propoxy]phenyl]-N,N,3,4-tetramethylpyrazolo[3,4-d]pyridazin-7-amine is sourced from PubChem (CID 134576895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).