2-amino-N-[(1S)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide

C27H22N10O2 — CID 121260025

About 2-amino-N-[(1S)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide

2-amino-N-[(1S)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide (PubChem CID 121260025) has the molecular formula C27H22N10O2 and a molecular weight of 518.54 g/mol. Its IUPAC name is 2-amino-N-[(1S)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 2-amino-N-[(1S)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 121260025
• Molecular Formula: C27H22N10O2
• Molecular Weight: 518.54 g/mol
• Exact Mass: 518.19
• IUPAC Name: 2-amino-N-[(1S)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide
• SMILES: C[C@H](NC(=O)c1c(N)nc2cccnn12)c1nn2ccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1
• InChI: InChI=1S/C27H22N10O2/c1-17(31-26(38)23-24(28)32-21-9-6-13-29-37(21)23)25-33-35-14-12-19(11-10-18-15-30-34(2)16-18)22(35)27(39)36(25)20-7-4-3-5-8-20/h3-9,12-17H,28H2,1-2H3,(H,31,38)/t17-/m0/s1
• InChIKey: ILWIGZWNTBUGFS-KRWDZBQOSA-N
• XLogP: 1.73
• TPSA: 142.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.54
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 2-amino-N-[(1S)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide (CID 121260025) is 2-amino-N-[(1S)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for 2-amino-N-[(1S)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 2-amino-N-[(1S)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide is C[C@H](NC(=O)c1c(N)nc2cccnn12)c1nn2ccc(C#Cc3cnn(C)c3)c2c(=O)n1-c1ccccc1.

What is the InChIKey of 2-amino-N-[(1S)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is ILWIGZWNTBUGFS-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H22N10O2/c1-17(31-26(38)23-24(28)32-21-9-6-13-29-37(21)23)25-33-35-14-12-19(11-10-18-15-30-34(2)16-18)22(35)27(39)36(25)20-7-4-3-5-8-20/h3-9,12-17H,28H2,1-2H3,(H,31,38)/t17-/m0/s1.

What are the key properties of 2-amino-N-[(1S)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide?

2-amino-N-[(1S)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 518.54 g/mol, XLogP of 1.73, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-N-[(1S)-1-[5-[2-(1-methylpyrazol-4-yl)ethynyl]-4-oxo-3-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]ethyl]imidazo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 121260025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).