2-[6-[(2S)-butan-2-yl]oxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone

C28H40N6O4 — CID 58136841

About 2-[6-[(2S)-butan-2-yl]oxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone

2-[6-[(2S)-butan-2-yl]oxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone (PubChem CID 58136841) has the molecular formula C28H40N6O4 and a molecular weight of 524.67 g/mol. Its IUPAC name is 2-[6-[(2S)-butan-2-yl]oxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone.

Molecular Properties

• Compound Name: 2-[6-[(2S)-butan-2-yl]oxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone
• PubChem CID: 58136841
• Molecular Formula: C28H40N6O4
• Molecular Weight: 524.67 g/mol
• Exact Mass: 524.31
• IUPAC Name: 2-[6-[(2S)-butan-2-yl]oxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone
• SMILES: [H]/N=c1\n(CC(=O)c2cc(N3CCOCC3)c(OC)c(C(C)(C)C)c2)nc2c(C)c(C)c(O[C@@H](C)CC)nn12
• InChI: InChI=1S/C28H40N6O4/c1-9-17(2)38-26-19(4)18(3)25-30-33(27(29)34(25)31-26)16-23(35)20-14-21(28(5,6)7)24(36-8)22(15-20)32-10-12-37-13-11-32/h14-15,17,29H,9-13,16H2,1-8H3/b29-27+/t17-/m0/s1
• InChIKey: PUZHUEZOBAEBOD-GGCVCPKHSA-N
• XLogP: 3.83
• TPSA: 106.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.67
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(2S)-butan-2-yl]oxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone?

The IUPAC name of 2-[6-[(2S)-butan-2-yl]oxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone (CID 58136841) is 2-[6-[(2S)-butan-2-yl]oxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone.

What is the SMILES notation for 2-[6-[(2S)-butan-2-yl]oxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone?

The canonical SMILES for 2-[6-[(2S)-butan-2-yl]oxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone is [H]/N=c1\n(CC(=O)c2cc(N3CCOCC3)c(OC)c(C(C)(C)C)c2)nc2c(C)c(C)c(O[C@@H](C)CC)nn12.

What is the InChIKey of 2-[6-[(2S)-butan-2-yl]oxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone?

The InChIKey is PUZHUEZOBAEBOD-GGCVCPKHSA-N. The full InChI is InChI=1S/C28H40N6O4/c1-9-17(2)38-26-19(4)18(3)25-30-33(27(29)34(25)31-26)16-23(35)20-14-21(28(5,6)7)24(36-8)22(15-20)32-10-12-37-13-11-32/h14-15,17,29H,9-13,16H2,1-8H3/b29-27+/t17-/m0/s1.

What are the key properties of 2-[6-[(2S)-butan-2-yl]oxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone?

2-[6-[(2S)-butan-2-yl]oxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone has a molecular weight of 524.67 g/mol, XLogP of 3.83, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[(2S)-butan-2-yl]oxy-3-imino-7,8-dimethyl-[1,2,4]triazolo[4,3-b]pyridazin-2-yl]-1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)ethanone is sourced from PubChem (CID 58136841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).