N-(1,3-dihydro-2-benzofuran-5-yl)-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine

C25H26N4O2 — CID 58669771

IUPACN-(1,3-dihydro-2-benzofuran-5-yl)-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine
SMILESCCOc1ccc(-n2c(C)c3c(C)nnc(Nc4ccc5c(c4)COC5)c3c2C)cc1
InChIInChI=1S/C25H26N4O2/c1-5-31-22-10-8-21(9-11-22)29-16(3)23-15(2)27-28-25(24(23)17(29)4)26-20-7-6-18-13-30-14-19(18)12-20/h6-12H,5,13-14H2,1-4H3,(H,26,28)
InChIKeyQZZBNMXZXSBGJU-UHFFFAOYSA-N
MW414.51 g/mol
LogP5.52
Rot. Bonds5

About N-(1,3-dihydro-2-benzofuran-5-yl)-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine

N-(1,3-dihydro-2-benzofuran-5-yl)-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine (PubChem CID 58669771) has the molecular formula C25H26N4O2 and a molecular weight of 414.51 g/mol. Its IUPAC name is N-(1,3-dihydro-2-benzofuran-5-yl)-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine.

Molecular Properties

Compound NameN-(1,3-dihydro-2-benzofuran-5-yl)-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine
PubChem CID58669771
Molecular FormulaC25H26N4O2
Molecular Weight414.51 g/mol
Exact Mass414.21
IUPAC NameN-(1,3-dihydro-2-benzofuran-5-yl)-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine
SMILESCCOc1ccc(-n2c(C)c3c(C)nnc(Nc4ccc5c(c4)COC5)c3c2C)cc1
InChIInChI=1S/C25H26N4O2/c1-5-31-22-10-8-21(9-11-22)29-16(3)23-15(2)27-28-25(24(23)17(29)4)26-20-7-6-18-13-30-14-19(18)12-20/h6-12H,5,13-14H2,1-4H3,(H,26,28)
InChIKeyQZZBNMXZXSBGJU-UHFFFAOYSA-N
XLogP5.52
TPSA61.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-dihydro-2-benzofuran-5-yl)-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine?
The IUPAC name of N-(1,3-dihydro-2-benzofuran-5-yl)-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine (CID 58669771) is N-(1,3-dihydro-2-benzofuran-5-yl)-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine.
What is the SMILES notation for N-(1,3-dihydro-2-benzofuran-5-yl)-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine?
The canonical SMILES for N-(1,3-dihydro-2-benzofuran-5-yl)-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine is CCOc1ccc(-n2c(C)c3c(C)nnc(Nc4ccc5c(c4)COC5)c3c2C)cc1.
What is the InChIKey of N-(1,3-dihydro-2-benzofuran-5-yl)-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine?
The InChIKey is QZZBNMXZXSBGJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O2/c1-5-31-22-10-8-21(9-11-22)29-16(3)23-15(2)27-28-25(24(23)17(29)4)26-20-7-6-18-13-30-14-19(18)12-20/h6-12H,5,13-14H2,1-4H3,(H,26,28).
What are the key properties of N-(1,3-dihydro-2-benzofuran-5-yl)-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine?
N-(1,3-dihydro-2-benzofuran-5-yl)-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine has a molecular weight of 414.51 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dihydro-2-benzofuran-5-yl)-6-(4-ethoxyphenyl)-1,5,7-trimethylpyrrolo[3,4-d]pyridazin-4-amine is sourced from PubChem (CID 58669771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).