2-[4-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]phenyl]-N,N-dimethylethanamine

C25H28FN5O — CID 134564084

IUPAC2-[4-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]phenyl]-N,N-dimethylethanamine
SMILESCCOc1ccc(-n2nc3c(-c4ccc(CCN(C)C)cc4)nnc(C)c3c2C)c(F)c1
InChIInChI=1S/C25H28FN5O/c1-6-32-20-11-12-22(21(26)15-20)31-17(3)23-16(2)27-28-24(25(23)29-31)19-9-7-18(8-10-19)13-14-30(4)5/h7-12,15H,6,13-14H2,1-5H3
InChIKeyATVYVRUZNZMVKO-UHFFFAOYSA-N
MW433.53 g/mol
LogP4.74
Rot. Bonds7

About 2-[4-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]phenyl]-N,N-dimethylethanamine

2-[4-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]phenyl]-N,N-dimethylethanamine (PubChem CID 134564084) has the molecular formula C25H28FN5O and a molecular weight of 433.53 g/mol. Its IUPAC name is 2-[4-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]phenyl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]phenyl]-N,N-dimethylethanamine
PubChem CID134564084
Molecular FormulaC25H28FN5O
Molecular Weight433.53 g/mol
Exact Mass433.23
IUPAC Name2-[4-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]phenyl]-N,N-dimethylethanamine
SMILESCCOc1ccc(-n2nc3c(-c4ccc(CCN(C)C)cc4)nnc(C)c3c2C)c(F)c1
InChIInChI=1S/C25H28FN5O/c1-6-32-20-11-12-22(21(26)15-20)31-17(3)23-16(2)27-28-24(25(23)29-31)19-9-7-18(8-10-19)13-14-30(4)5/h7-12,15H,6,13-14H2,1-5H3
InChIKeyATVYVRUZNZMVKO-UHFFFAOYSA-N
XLogP4.74
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.53
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]phenyl]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]phenyl]-N,N-dimethylethanamine (CID 134564084) is 2-[4-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]phenyl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]phenyl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]phenyl]-N,N-dimethylethanamine is CCOc1ccc(-n2nc3c(-c4ccc(CCN(C)C)cc4)nnc(C)c3c2C)c(F)c1.
What is the InChIKey of 2-[4-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]phenyl]-N,N-dimethylethanamine?
The InChIKey is ATVYVRUZNZMVKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN5O/c1-6-32-20-11-12-22(21(26)15-20)31-17(3)23-16(2)27-28-24(25(23)29-31)19-9-7-18(8-10-19)13-14-30(4)5/h7-12,15H,6,13-14H2,1-5H3.
What are the key properties of 2-[4-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]phenyl]-N,N-dimethylethanamine?
2-[4-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]phenyl]-N,N-dimethylethanamine has a molecular weight of 433.53 g/mol, XLogP of 4.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]phenyl]-N,N-dimethylethanamine is sourced from PubChem (CID 134564084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).