methyl 3-[[6-[2-[3-(cyclopropanecarbonylamino)-8-(methylamino)pyrido[3,4-c]pyridazin-5-yl]ethynyl]-3-pyridinyl]methyl]azetidine-1-carboxylate

C25H25N7O3 — CID 178121791

About methyl 3-[[6-[2-[3-(cyclopropanecarbonylamino)-8-(methylamino)pyrido[3,4-c]pyridazin-5-yl]ethynyl]-3-pyridinyl]methyl]azetidine-1-carboxylate

methyl 3-[[6-[2-[3-(cyclopropanecarbonylamino)-8-(methylamino)pyrido[3,4-c]pyridazin-5-yl]ethynyl]-3-pyridinyl]methyl]azetidine-1-carboxylate (PubChem CID 178121791) has the molecular formula C25H25N7O3 and a molecular weight of 471.52 g/mol. Its IUPAC name is methyl 3-[[6-[2-[3-(cyclopropanecarbonylamino)-8-(methylamino)pyrido[3,4-c]pyridazin-5-yl]ethynyl]-3-pyridinyl]methyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[[6-[2-[3-(cyclopropanecarbonylamino)-8-(methylamino)pyrido[3,4-c]pyridazin-5-yl]ethynyl]-3-pyridinyl]methyl]azetidine-1-carboxylate
• PubChem CID: 178121791
• Molecular Formula: C25H25N7O3
• Molecular Weight: 471.52 g/mol
• Exact Mass: 471.20
• IUPAC Name: methyl 3-[[6-[2-[3-(cyclopropanecarbonylamino)-8-(methylamino)pyrido[3,4-c]pyridazin-5-yl]ethynyl]-3-pyridinyl]methyl]azetidine-1-carboxylate
• SMILES: CNc1ncc(C#Cc2ccc(CC3CN(C(=O)OC)C3)cn2)c2cc(NC(=O)C3CC3)nnc12
• InChI: InChI=1S/C25H25N7O3/c1-26-23-22-20(10-21(30-31-22)29-24(33)17-4-5-17)18(12-28-23)6-8-19-7-3-15(11-27-19)9-16-13-32(14-16)25(34)35-2/h3,7,10-12,16-17H,4-5,9,13-14H2,1-2H3,(H,26,28)(H,29,30,33)
• InChIKey: WZVGRPJEKIFMGM-UHFFFAOYSA-N
• XLogP: 2.45
• TPSA: 122.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.52
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[6-[2-[3-(cyclopropanecarbonylamino)-8-(methylamino)pyrido[3,4-c]pyridazin-5-yl]ethynyl]-3-pyridinyl]methyl]azetidine-1-carboxylate?

The IUPAC name of methyl 3-[[6-[2-[3-(cyclopropanecarbonylamino)-8-(methylamino)pyrido[3,4-c]pyridazin-5-yl]ethynyl]-3-pyridinyl]methyl]azetidine-1-carboxylate (CID 178121791) is methyl 3-[[6-[2-[3-(cyclopropanecarbonylamino)-8-(methylamino)pyrido[3,4-c]pyridazin-5-yl]ethynyl]-3-pyridinyl]methyl]azetidine-1-carboxylate.

What is the SMILES notation for methyl 3-[[6-[2-[3-(cyclopropanecarbonylamino)-8-(methylamino)pyrido[3,4-c]pyridazin-5-yl]ethynyl]-3-pyridinyl]methyl]azetidine-1-carboxylate?

The canonical SMILES for methyl 3-[[6-[2-[3-(cyclopropanecarbonylamino)-8-(methylamino)pyrido[3,4-c]pyridazin-5-yl]ethynyl]-3-pyridinyl]methyl]azetidine-1-carboxylate is CNc1ncc(C#Cc2ccc(CC3CN(C(=O)OC)C3)cn2)c2cc(NC(=O)C3CC3)nnc12.

What is the InChIKey of methyl 3-[[6-[2-[3-(cyclopropanecarbonylamino)-8-(methylamino)pyrido[3,4-c]pyridazin-5-yl]ethynyl]-3-pyridinyl]methyl]azetidine-1-carboxylate?

The InChIKey is WZVGRPJEKIFMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7O3/c1-26-23-22-20(10-21(30-31-22)29-24(33)17-4-5-17)18(12-28-23)6-8-19-7-3-15(11-27-19)9-16-13-32(14-16)25(34)35-2/h3,7,10-12,16-17H,4-5,9,13-14H2,1-2H3,(H,26,28)(H,29,30,33).

What are the key properties of methyl 3-[[6-[2-[3-(cyclopropanecarbonylamino)-8-(methylamino)pyrido[3,4-c]pyridazin-5-yl]ethynyl]-3-pyridinyl]methyl]azetidine-1-carboxylate?

methyl 3-[[6-[2-[3-(cyclopropanecarbonylamino)-8-(methylamino)pyrido[3,4-c]pyridazin-5-yl]ethynyl]-3-pyridinyl]methyl]azetidine-1-carboxylate has a molecular weight of 471.52 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[6-[2-[3-(cyclopropanecarbonylamino)-8-(methylamino)pyrido[3,4-c]pyridazin-5-yl]ethynyl]-3-pyridinyl]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 178121791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).