2-[6-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]benzimidazol-1-yl]-N,N-dimethylethanamine

C26H28FN7O — CID 134564208

IUPAC2-[6-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]benzimidazol-1-yl]-N,N-dimethylethanamine
SMILESCCOc1ccc(-n2nc3c(-c4ccc5ncn(CCN(C)C)c5c4)nnc(C)c3c2C)c(F)c1
InChIInChI=1S/C26H28FN7O/c1-6-35-19-8-10-22(20(27)14-19)34-17(3)24-16(2)29-30-25(26(24)31-34)18-7-9-21-23(13-18)33(15-28-21)12-11-32(4)5/h7-10,13-15H,6,11-12H2,1-5H3
InChIKeyHZWZRLZIDXKHHX-UHFFFAOYSA-N
MW473.56 g/mol
LogP4.55
Rot. Bonds7

About 2-[6-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]benzimidazol-1-yl]-N,N-dimethylethanamine

2-[6-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]benzimidazol-1-yl]-N,N-dimethylethanamine (PubChem CID 134564208) has the molecular formula C26H28FN7O and a molecular weight of 473.56 g/mol. Its IUPAC name is 2-[6-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]benzimidazol-1-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[6-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]benzimidazol-1-yl]-N,N-dimethylethanamine
PubChem CID134564208
Molecular FormulaC26H28FN7O
Molecular Weight473.56 g/mol
Exact Mass473.23
IUPAC Name2-[6-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]benzimidazol-1-yl]-N,N-dimethylethanamine
SMILESCCOc1ccc(-n2nc3c(-c4ccc5ncn(CCN(C)C)c5c4)nnc(C)c3c2C)c(F)c1
InChIInChI=1S/C26H28FN7O/c1-6-35-19-8-10-22(20(27)14-19)34-17(3)24-16(2)29-30-25(26(24)31-34)18-7-9-21-23(13-18)33(15-28-21)12-11-32(4)5/h7-10,13-15H,6,11-12H2,1-5H3
InChIKeyHZWZRLZIDXKHHX-UHFFFAOYSA-N
XLogP4.55
TPSA73.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.56
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]benzimidazol-1-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[6-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]benzimidazol-1-yl]-N,N-dimethylethanamine (CID 134564208) is 2-[6-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]benzimidazol-1-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[6-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]benzimidazol-1-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[6-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]benzimidazol-1-yl]-N,N-dimethylethanamine is CCOc1ccc(-n2nc3c(-c4ccc5ncn(CCN(C)C)c5c4)nnc(C)c3c2C)c(F)c1.
What is the InChIKey of 2-[6-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]benzimidazol-1-yl]-N,N-dimethylethanamine?
The InChIKey is HZWZRLZIDXKHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O/c1-6-35-19-8-10-22(20(27)14-19)34-17(3)24-16(2)29-30-25(26(24)31-34)18-7-9-21-23(13-18)33(15-28-21)12-11-32(4)5/h7-10,13-15H,6,11-12H2,1-5H3.
What are the key properties of 2-[6-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]benzimidazol-1-yl]-N,N-dimethylethanamine?
2-[6-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]benzimidazol-1-yl]-N,N-dimethylethanamine has a molecular weight of 473.56 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(4-ethoxy-2-fluorophenyl)-3,4-dimethylpyrazolo[3,4-d]pyridazin-7-yl]benzimidazol-1-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 134564208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).