6-[4-(aminomethoxy)-2-methoxyphenyl]-4-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-methylpyrrolo[3,4-d]pyridazine-4,5,7-triamine;methanethiol

C26H33N7O3S — CID 142852143

About 6-[4-(aminomethoxy)-2-methoxyphenyl]-4-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-methylpyrrolo[3,4-d]pyridazine-4,5,7-triamine;methanethiol

6-[4-(aminomethoxy)-2-methoxyphenyl]-4-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-methylpyrrolo[3,4-d]pyridazine-4,5,7-triamine;methanethiol (PubChem CID 142852143) has the molecular formula C26H33N7O3S and a molecular weight of 523.66 g/mol. Its IUPAC name is 6-[4-(aminomethoxy)-2-methoxyphenyl]-4-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-methylpyrrolo[3,4-d]pyridazine-4,5,7-triamine;methanethiol.

Molecular Properties

• Compound Name: 6-[4-(aminomethoxy)-2-methoxyphenyl]-4-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-methylpyrrolo[3,4-d]pyridazine-4,5,7-triamine;methanethiol
• PubChem CID: 142852143
• Molecular Formula: C26H33N7O3S
• Molecular Weight: 523.66 g/mol
• Exact Mass: 523.24
• IUPAC Name: 6-[4-(aminomethoxy)-2-methoxyphenyl]-4-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-methylpyrrolo[3,4-d]pyridazine-4,5,7-triamine;methanethiol
• SMILES: COc1cc(OCN)ccc1-n1c(N)c2c(C)nnc(NCC3OCCc4ccccc43)c2c1N.CS
• InChI: InChI=1S/C25H29N7O3.CH4S/c1-14-21-22(24(28)32(23(21)27)18-8-7-16(35-13-26)11-19(18)33-2)25(31-30-14)29-12-20-17-6-4-3-5-15(17)9-10-34-20;1-2/h3-8,11,20H,9-10,12-13,26-28H2,1-2H3,(H,29,31);2H,1H3
• InChIKey: KALCKNPMRZNSDR-UHFFFAOYSA-N
• XLogP: 3.47
• TPSA: 148.49 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.66
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-(aminomethoxy)-2-methoxyphenyl]-4-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-methylpyrrolo[3,4-d]pyridazine-4,5,7-triamine;methanethiol?

The IUPAC name of 6-[4-(aminomethoxy)-2-methoxyphenyl]-4-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-methylpyrrolo[3,4-d]pyridazine-4,5,7-triamine;methanethiol (CID 142852143) is 6-[4-(aminomethoxy)-2-methoxyphenyl]-4-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-methylpyrrolo[3,4-d]pyridazine-4,5,7-triamine;methanethiol.

What is the SMILES notation for 6-[4-(aminomethoxy)-2-methoxyphenyl]-4-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-methylpyrrolo[3,4-d]pyridazine-4,5,7-triamine;methanethiol?

The canonical SMILES for 6-[4-(aminomethoxy)-2-methoxyphenyl]-4-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-methylpyrrolo[3,4-d]pyridazine-4,5,7-triamine;methanethiol is COc1cc(OCN)ccc1-n1c(N)c2c(C)nnc(NCC3OCCc4ccccc43)c2c1N.CS.

What is the InChIKey of 6-[4-(aminomethoxy)-2-methoxyphenyl]-4-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-methylpyrrolo[3,4-d]pyridazine-4,5,7-triamine;methanethiol?

The InChIKey is KALCKNPMRZNSDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N7O3.CH4S/c1-14-21-22(24(28)32(23(21)27)18-8-7-16(35-13-26)11-19(18)33-2)25(31-30-14)29-12-20-17-6-4-3-5-15(17)9-10-34-20;1-2/h3-8,11,20H,9-10,12-13,26-28H2,1-2H3,(H,29,31);2H,1H3.

What are the key properties of 6-[4-(aminomethoxy)-2-methoxyphenyl]-4-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-methylpyrrolo[3,4-d]pyridazine-4,5,7-triamine;methanethiol?

6-[4-(aminomethoxy)-2-methoxyphenyl]-4-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-methylpyrrolo[3,4-d]pyridazine-4,5,7-triamine;methanethiol has a molecular weight of 523.66 g/mol, XLogP of 3.47, 7 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(aminomethoxy)-2-methoxyphenyl]-4-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-1-methylpyrrolo[3,4-d]pyridazine-4,5,7-triamine;methanethiol is sourced from PubChem (CID 142852143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).