(1S)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]-N'-(4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)methanediamine

C25H28FN7OS — CID 156526654

About (1S)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]-N'-(4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)methanediamine

(1S)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]-N'-(4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)methanediamine (PubChem CID 156526654) has the molecular formula C25H28FN7OS and a molecular weight of 493.61 g/mol. Its IUPAC name is (1S)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]-N'-(4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)methanediamine.

Molecular Properties

• Compound Name: (1S)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]-N'-(4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)methanediamine
• PubChem CID: 156526654
• Molecular Formula: C25H28FN7OS
• Molecular Weight: 493.61 g/mol
• Exact Mass: 493.21
• IUPAC Name: (1S)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]-N'-(4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)methanediamine
• SMILES: CNCc1c(F)cccc1-c1ccc([C@@H](N)Nc2nnc(C)c3cnc(N4CCOCC4)cc23)s1
• InChI: InChI=1S/C25H28FN7OS/c1-15-18-14-29-23(33-8-10-34-11-9-33)12-17(18)25(32-31-15)30-24(27)22-7-6-21(35-22)16-4-3-5-20(26)19(16)13-28-2/h3-7,12,14,24,28H,8-11,13,27H2,1-2H3,(H,30,32)/t24-/m0/s1
• InChIKey: GZHWNYIRXMKXGF-DEOSSOPVSA-N
• XLogP: 3.83
• TPSA: 101.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	493.61
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
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 (1S)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]-N'-(4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)methanediamine?

The IUPAC name of (1S)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]-N'-(4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)methanediamine (CID 156526654) is (1S)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]-N'-(4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)methanediamine.

What is the SMILES notation for (1S)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]-N'-(4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)methanediamine?

The canonical SMILES for (1S)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]-N'-(4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)methanediamine is CNCc1c(F)cccc1-c1ccc([C@@H](N)Nc2nnc(C)c3cnc(N4CCOCC4)cc23)s1.

What is the InChIKey of (1S)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]-N'-(4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)methanediamine?

The InChIKey is GZHWNYIRXMKXGF-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H28FN7OS/c1-15-18-14-29-23(33-8-10-34-11-9-33)12-17(18)25(32-31-15)30-24(27)22-7-6-21(35-22)16-4-3-5-20(26)19(16)13-28-2/h3-7,12,14,24,28H,8-11,13,27H2,1-2H3,(H,30,32)/t24-/m0/s1.

What are the key properties of (1S)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]-N'-(4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)methanediamine?

(1S)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]-N'-(4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)methanediamine has a molecular weight of 493.61 g/mol, XLogP of 3.83, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[5-[3-fluoro-2-(methylaminomethyl)phenyl]thiophen-2-yl]-N'-(4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)methanediamine is sourced from PubChem (CID 156526654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).