6-[4-(aminomethoxy)-2-methoxyphenyl]-1,5,7-trimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolo[3,4-d]pyridazin-4-amine

C27H28N6O2S — CID 142851883

About 6-[4-(aminomethoxy)-2-methoxyphenyl]-1,5,7-trimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolo[3,4-d]pyridazin-4-amine

6-[4-(aminomethoxy)-2-methoxyphenyl]-1,5,7-trimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolo[3,4-d]pyridazin-4-amine (PubChem CID 142851883) has the molecular formula C27H28N6O2S and a molecular weight of 500.63 g/mol. Its IUPAC name is 6-[4-(aminomethoxy)-2-methoxyphenyl]-1,5,7-trimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolo[3,4-d]pyridazin-4-amine.

Molecular Properties

• Compound Name: 6-[4-(aminomethoxy)-2-methoxyphenyl]-1,5,7-trimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolo[3,4-d]pyridazin-4-amine
• PubChem CID: 142851883
• Molecular Formula: C27H28N6O2S
• Molecular Weight: 500.63 g/mol
• Exact Mass: 500.20
• IUPAC Name: 6-[4-(aminomethoxy)-2-methoxyphenyl]-1,5,7-trimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolo[3,4-d]pyridazin-4-amine
• SMILES: COc1cc(OCN)ccc1-n1c(C)c2c(C)nnc(NCc3csc(-c4ccccc4)n3)c2c1C
• InChI: InChI=1S/C27H28N6O2S/c1-16-24-17(2)33(22-11-10-21(35-15-28)12-23(22)34-4)18(3)25(24)26(32-31-16)29-13-20-14-36-27(30-20)19-8-6-5-7-9-19/h5-12,14H,13,15,28H2,1-4H3,(H,29,32)
• InChIKey: HCEPLKZYRFVZBC-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 100.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.63
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-(aminomethoxy)-2-methoxyphenyl]-1,5,7-trimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolo[3,4-d]pyridazin-4-amine?

The IUPAC name of 6-[4-(aminomethoxy)-2-methoxyphenyl]-1,5,7-trimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolo[3,4-d]pyridazin-4-amine (CID 142851883) is 6-[4-(aminomethoxy)-2-methoxyphenyl]-1,5,7-trimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolo[3,4-d]pyridazin-4-amine.

What is the SMILES notation for 6-[4-(aminomethoxy)-2-methoxyphenyl]-1,5,7-trimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolo[3,4-d]pyridazin-4-amine?

The canonical SMILES for 6-[4-(aminomethoxy)-2-methoxyphenyl]-1,5,7-trimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolo[3,4-d]pyridazin-4-amine is COc1cc(OCN)ccc1-n1c(C)c2c(C)nnc(NCc3csc(-c4ccccc4)n3)c2c1C.

What is the InChIKey of 6-[4-(aminomethoxy)-2-methoxyphenyl]-1,5,7-trimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolo[3,4-d]pyridazin-4-amine?

The InChIKey is HCEPLKZYRFVZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2S/c1-16-24-17(2)33(22-11-10-21(35-15-28)12-23(22)34-4)18(3)25(24)26(32-31-16)29-13-20-14-36-27(30-20)19-8-6-5-7-9-19/h5-12,14H,13,15,28H2,1-4H3,(H,29,32).

What are the key properties of 6-[4-(aminomethoxy)-2-methoxyphenyl]-1,5,7-trimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolo[3,4-d]pyridazin-4-amine?

6-[4-(aminomethoxy)-2-methoxyphenyl]-1,5,7-trimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolo[3,4-d]pyridazin-4-amine has a molecular weight of 500.63 g/mol, XLogP of 5.38, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(aminomethoxy)-2-methoxyphenyl]-1,5,7-trimethyl-N-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolo[3,4-d]pyridazin-4-amine is sourced from PubChem (CID 142851883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).