methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-ethynyl-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-(1-methyltriazol-4-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate

C45H43N15O4 — CID 160542784

About methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-ethynyl-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-(1-methyltriazol-4-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate

methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-ethynyl-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-(1-methyltriazol-4-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate (PubChem CID 160542784) has the molecular formula C45H43N15O4 and a molecular weight of 857.94 g/mol. Its IUPAC name is methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-ethynyl-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-(1-methyltriazol-4-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-ethynyl-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-(1-methyltriazol-4-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate
• PubChem CID: 160542784
• Molecular Formula: C45H43N15O4
• Molecular Weight: 857.94 g/mol
• Exact Mass: 857.36
• IUPAC Name: methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-ethynyl-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-(1-methyltriazol-4-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate
• SMILES: C#Cc1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CC(CNC(=O)OC)C1.COC(=O)NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2-c2cn(C)nn2)C1
• InChI: InChI=1S/C23H23N9O2.C22H20N6O2/c1-31-13-21(29-30-31)18-12-25-20(22-4-3-17-7-15(9-24)11-27-32(17)22)8-19(18)28-16-5-14(6-16)10-26-23(33)34-2;1-3-16-13-24-20(21-5-4-18-8-15(10-23)12-26-28(18)21)9-19(16)27-17-6-14(7-17)11-25-22(29)30-2/h3-4,7-8,11-14,16H,5-6,10H2,1-2H3,(H,25,28)(H,26,33);1,4-5,8-9,12-14,17H,6-7,11H2,2H3,(H,24,27)(H,25,29)
• InChIKey: QWZYWGQVGZVIOK-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 239.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.94
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-ethynyl-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-(1-methyltriazol-4-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate?

The IUPAC name of methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-ethynyl-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-(1-methyltriazol-4-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate (CID 160542784) is methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-ethynyl-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-(1-methyltriazol-4-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate.

What is the SMILES notation for methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-ethynyl-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-(1-methyltriazol-4-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate?

The canonical SMILES for methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-ethynyl-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-(1-methyltriazol-4-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate is C#Cc1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CC(CNC(=O)OC)C1.COC(=O)NCC1CC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2-c2cn(C)nn2)C1.

What is the InChIKey of methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-ethynyl-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-(1-methyltriazol-4-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate?

The InChIKey is QWZYWGQVGZVIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N9O2.C22H20N6O2/c1-31-13-21(29-30-31)18-12-25-20(22-4-3-17-7-15(9-24)11-27-32(17)22)8-19(18)28-16-5-14(6-16)10-26-23(33)34-2;1-3-16-13-24-20(21-5-4-18-8-15(10-23)12-26-28(18)21)9-19(16)27-17-6-14(7-17)11-25-22(29)30-2/h3-4,7-8,11-14,16H,5-6,10H2,1-2H3,(H,25,28)(H,26,33);1,4-5,8-9,12-14,17H,6-7,11H2,2H3,(H,24,27)(H,25,29).

What are the key properties of methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-ethynyl-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-(1-methyltriazol-4-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate?

methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-ethynyl-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-(1-methyltriazol-4-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate has a molecular weight of 857.94 g/mol, XLogP of 5.41, 11 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-ethynyl-4-pyridinyl]amino]cyclobutyl]methyl]carbamate;methyl N-[[3-[[2-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-5-(1-methyltriazol-4-yl)-4-pyridinyl]amino]cyclobutyl]methyl]carbamate is sourced from PubChem (CID 160542784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).