(1S)-N'-(4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)-1-[3-phenylmethoxy-5-(trifluoromethyl)phenyl]methanediamine

C27H27F3N6O2 — CID 156527373

About (1S)-N'-(4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)-1-[3-phenylmethoxy-5-(trifluoromethyl)phenyl]methanediamine

(1S)-N'-(4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)-1-[3-phenylmethoxy-5-(trifluoromethyl)phenyl]methanediamine (PubChem CID 156527373) has the molecular formula C27H27F3N6O2 and a molecular weight of 524.55 g/mol. Its IUPAC name is (1S)-N'-(4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)-1-[3-phenylmethoxy-5-(trifluoromethyl)phenyl]methanediamine.

Molecular Properties

• Compound Name: (1S)-N'-(4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)-1-[3-phenylmethoxy-5-(trifluoromethyl)phenyl]methanediamine
• PubChem CID: 156527373
• Molecular Formula: C27H27F3N6O2
• Molecular Weight: 524.55 g/mol
• Exact Mass: 524.21
• IUPAC Name: (1S)-N'-(4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)-1-[3-phenylmethoxy-5-(trifluoromethyl)phenyl]methanediamine
• SMILES: Cc1nnc(N[C@H](N)c2cc(OCc3ccccc3)cc(C(F)(F)F)c2)c2cc(N3CCOCC3)ncc12
• InChI: InChI=1S/C27H27F3N6O2/c1-17-23-15-32-24(36-7-9-37-10-8-36)14-22(23)26(35-34-17)33-25(31)19-11-20(27(28,29)30)13-21(12-19)38-16-18-5-3-2-4-6-18/h2-6,11-15,25H,7-10,16,31H2,1H3,(H,33,35)/t25-/m0/s1
• InChIKey: APTYGOVKTJJRSE-VWLOTQADSA-N
• XLogP: 4.84
• TPSA: 98.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.55
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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)-N'-(4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)-1-[3-phenylmethoxy-5-(trifluoromethyl)phenyl]methanediamine?

The IUPAC name of (1S)-N'-(4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)-1-[3-phenylmethoxy-5-(trifluoromethyl)phenyl]methanediamine (CID 156527373) is (1S)-N'-(4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)-1-[3-phenylmethoxy-5-(trifluoromethyl)phenyl]methanediamine.

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

The canonical SMILES for (1S)-N'-(4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)-1-[3-phenylmethoxy-5-(trifluoromethyl)phenyl]methanediamine is Cc1nnc(N[C@H](N)c2cc(OCc3ccccc3)cc(C(F)(F)F)c2)c2cc(N3CCOCC3)ncc12.

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

The InChIKey is APTYGOVKTJJRSE-VWLOTQADSA-N. The full InChI is InChI=1S/C27H27F3N6O2/c1-17-23-15-32-24(36-7-9-37-10-8-36)14-22(23)26(35-34-17)33-25(31)19-11-20(27(28,29)30)13-21(12-19)38-16-18-5-3-2-4-6-18/h2-6,11-15,25H,7-10,16,31H2,1H3,(H,33,35)/t25-/m0/s1.

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

(1S)-N'-(4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)-1-[3-phenylmethoxy-5-(trifluoromethyl)phenyl]methanediamine has a molecular weight of 524.55 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-N'-(4-methyl-7-morpholin-4-ylpyrido[3,4-d]pyridazin-1-yl)-1-[3-phenylmethoxy-5-(trifluoromethyl)phenyl]methanediamine is sourced from PubChem (CID 156527373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).