6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-(3-pyridin-3-ylpropyl)pyrrolo[3,4-d]pyridazin-4-amine

C26H31N5O2 — CID 10095052

About 6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-(3-pyridin-3-ylpropyl)pyrrolo[3,4-d]pyridazin-4-amine

6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-(3-pyridin-3-ylpropyl)pyrrolo[3,4-d]pyridazin-4-amine (PubChem CID 10095052) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is 6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-(3-pyridin-3-ylpropyl)pyrrolo[3,4-d]pyridazin-4-amine.

Molecular Properties

• Compound Name: 6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-(3-pyridin-3-ylpropyl)pyrrolo[3,4-d]pyridazin-4-amine
• PubChem CID: 10095052
• Molecular Formula: C26H31N5O2
• Molecular Weight: 445.57 g/mol
• Exact Mass: 445.25
• IUPAC Name: 6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-(3-pyridin-3-ylpropyl)pyrrolo[3,4-d]pyridazin-4-amine
• SMILES: CCOc1ccc(-n2c(C)c3c(C)nnc(NCCCc4cccnc4)c3c2C)c(OC)c1
• InChI: InChI=1S/C26H31N5O2/c1-6-33-21-11-12-22(23(15-21)32-5)31-18(3)24-17(2)29-30-26(25(24)19(31)4)28-14-8-10-20-9-7-13-27-16-20/h7,9,11-13,15-16H,6,8,10,14H2,1-5H3,(H,28,30)
• InChIKey: JMDVUOALTHREAM-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 74.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.57
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-(3-pyridin-3-ylpropyl)pyrrolo[3,4-d]pyridazin-4-amine?

The IUPAC name of 6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-(3-pyridin-3-ylpropyl)pyrrolo[3,4-d]pyridazin-4-amine (CID 10095052) is 6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-(3-pyridin-3-ylpropyl)pyrrolo[3,4-d]pyridazin-4-amine.

What is the SMILES notation for 6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-(3-pyridin-3-ylpropyl)pyrrolo[3,4-d]pyridazin-4-amine?

The canonical SMILES for 6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-(3-pyridin-3-ylpropyl)pyrrolo[3,4-d]pyridazin-4-amine is CCOc1ccc(-n2c(C)c3c(C)nnc(NCCCc4cccnc4)c3c2C)c(OC)c1.

What is the InChIKey of 6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-(3-pyridin-3-ylpropyl)pyrrolo[3,4-d]pyridazin-4-amine?

The InChIKey is JMDVUOALTHREAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N5O2/c1-6-33-21-11-12-22(23(15-21)32-5)31-18(3)24-17(2)29-30-26(25(24)19(31)4)28-14-8-10-20-9-7-13-27-16-20/h7,9,11-13,15-16H,6,8,10,14H2,1-5H3,(H,28,30).

What are the key properties of 6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-(3-pyridin-3-ylpropyl)pyrrolo[3,4-d]pyridazin-4-amine?

6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-(3-pyridin-3-ylpropyl)pyrrolo[3,4-d]pyridazin-4-amine has a molecular weight of 445.57 g/mol, XLogP of 5.19, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-ethoxy-2-methoxyphenyl)-1,5,7-trimethyl-N-(3-pyridin-3-ylpropyl)pyrrolo[3,4-d]pyridazin-4-amine is sourced from PubChem (CID 10095052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).