2-(4-ethoxy-2-fluorophenyl)-3,4-dimethyl-N-[(4-methyl-2-pyridinyl)methyl]pyrazolo[3,4-d]pyridazin-7-amine

C22H23FN6O — CID 146939996

IUPAC2-(4-ethoxy-2-fluorophenyl)-3,4-dimethyl-N-[(4-methyl-2-pyridinyl)methyl]pyrazolo[3,4-d]pyridazin-7-amine
SMILESCCOc1ccc(-n2nc3c(NCc4cc(C)ccn4)nnc(C)c3c2C)c(F)c1
InChIInChI=1S/C22H23FN6O/c1-5-30-17-6-7-19(18(23)11-17)29-15(4)20-14(3)26-27-22(21(20)28-29)25-12-16-10-13(2)8-9-24-16/h6-11H,5,12H2,1-4H3,(H,25,27)
InChIKeyAGRLQAWZCWPZND-UHFFFAOYSA-N
MW406.47 g/mol
LogP4.29
Rot. Bonds6

About 2-(4-ethoxy-2-fluorophenyl)-3,4-dimethyl-N-[(4-methyl-2-pyridinyl)methyl]pyrazolo[3,4-d]pyridazin-7-amine

2-(4-ethoxy-2-fluorophenyl)-3,4-dimethyl-N-[(4-methyl-2-pyridinyl)methyl]pyrazolo[3,4-d]pyridazin-7-amine (PubChem CID 146939996) has the molecular formula C22H23FN6O and a molecular weight of 406.47 g/mol. Its IUPAC name is 2-(4-ethoxy-2-fluorophenyl)-3,4-dimethyl-N-[(4-methyl-2-pyridinyl)methyl]pyrazolo[3,4-d]pyridazin-7-amine.

Molecular Properties

Compound Name2-(4-ethoxy-2-fluorophenyl)-3,4-dimethyl-N-[(4-methyl-2-pyridinyl)methyl]pyrazolo[3,4-d]pyridazin-7-amine
PubChem CID146939996
Molecular FormulaC22H23FN6O
Molecular Weight406.47 g/mol
Exact Mass406.19
IUPAC Name2-(4-ethoxy-2-fluorophenyl)-3,4-dimethyl-N-[(4-methyl-2-pyridinyl)methyl]pyrazolo[3,4-d]pyridazin-7-amine
SMILESCCOc1ccc(-n2nc3c(NCc4cc(C)ccn4)nnc(C)c3c2C)c(F)c1
InChIInChI=1S/C22H23FN6O/c1-5-30-17-6-7-19(18(23)11-17)29-15(4)20-14(3)26-27-22(21(20)28-29)25-12-16-10-13(2)8-9-24-16/h6-11H,5,12H2,1-4H3,(H,25,27)
InChIKeyAGRLQAWZCWPZND-UHFFFAOYSA-N
XLogP4.29
TPSA77.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-2-fluorophenyl)-3,4-dimethyl-N-[(4-methyl-2-pyridinyl)methyl]pyrazolo[3,4-d]pyridazin-7-amine?
The IUPAC name of 2-(4-ethoxy-2-fluorophenyl)-3,4-dimethyl-N-[(4-methyl-2-pyridinyl)methyl]pyrazolo[3,4-d]pyridazin-7-amine (CID 146939996) is 2-(4-ethoxy-2-fluorophenyl)-3,4-dimethyl-N-[(4-methyl-2-pyridinyl)methyl]pyrazolo[3,4-d]pyridazin-7-amine.
What is the SMILES notation for 2-(4-ethoxy-2-fluorophenyl)-3,4-dimethyl-N-[(4-methyl-2-pyridinyl)methyl]pyrazolo[3,4-d]pyridazin-7-amine?
The canonical SMILES for 2-(4-ethoxy-2-fluorophenyl)-3,4-dimethyl-N-[(4-methyl-2-pyridinyl)methyl]pyrazolo[3,4-d]pyridazin-7-amine is CCOc1ccc(-n2nc3c(NCc4cc(C)ccn4)nnc(C)c3c2C)c(F)c1.
What is the InChIKey of 2-(4-ethoxy-2-fluorophenyl)-3,4-dimethyl-N-[(4-methyl-2-pyridinyl)methyl]pyrazolo[3,4-d]pyridazin-7-amine?
The InChIKey is AGRLQAWZCWPZND-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O/c1-5-30-17-6-7-19(18(23)11-17)29-15(4)20-14(3)26-27-22(21(20)28-29)25-12-16-10-13(2)8-9-24-16/h6-11H,5,12H2,1-4H3,(H,25,27).
What are the key properties of 2-(4-ethoxy-2-fluorophenyl)-3,4-dimethyl-N-[(4-methyl-2-pyridinyl)methyl]pyrazolo[3,4-d]pyridazin-7-amine?
2-(4-ethoxy-2-fluorophenyl)-3,4-dimethyl-N-[(4-methyl-2-pyridinyl)methyl]pyrazolo[3,4-d]pyridazin-7-amine has a molecular weight of 406.47 g/mol, XLogP of 4.29, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-2-fluorophenyl)-3,4-dimethyl-N-[(4-methyl-2-pyridinyl)methyl]pyrazolo[3,4-d]pyridazin-7-amine is sourced from PubChem (CID 146939996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).