2-aminoimidazo[1,2-b]pyridazine-3-carbaldehyde;3-[1-(methylamino)ethyl]-7-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylpyrrolo[1,2-c]pyrimidin-1-one

C29H27N9O2 — CID 145057518

About 2-aminoimidazo[1,2-b]pyridazine-3-carbaldehyde;3-[1-(methylamino)ethyl]-7-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylpyrrolo[1,2-c]pyrimidin-1-one

2-aminoimidazo[1,2-b]pyridazine-3-carbaldehyde;3-[1-(methylamino)ethyl]-7-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylpyrrolo[1,2-c]pyrimidin-1-one (PubChem CID 145057518) has the molecular formula C29H27N9O2 and a molecular weight of 533.60 g/mol. Its IUPAC name is 2-aminoimidazo[1,2-b]pyridazine-3-carbaldehyde;3-[1-(methylamino)ethyl]-7-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylpyrrolo[1,2-c]pyrimidin-1-one.

Molecular Properties

• Compound Name: 2-aminoimidazo[1,2-b]pyridazine-3-carbaldehyde;3-[1-(methylamino)ethyl]-7-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylpyrrolo[1,2-c]pyrimidin-1-one
• PubChem CID: 145057518
• Molecular Formula: C29H27N9O2
• Molecular Weight: 533.60 g/mol
• Exact Mass: 533.23
• IUPAC Name: 2-aminoimidazo[1,2-b]pyridazine-3-carbaldehyde;3-[1-(methylamino)ethyl]-7-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylpyrrolo[1,2-c]pyrimidin-1-one
• SMILES: CNC(C)c1cc2ccc(C#Cc3cnn(C)c3)n2c(=O)n1-c1ccccc1.Nc1nc2cccnn2c1C=O
• InChI: InChI=1S/C22H21N5O.C7H6N4O/c1-16(23-2)21-13-20-12-11-19(10-9-17-14-24-25(3)15-17)26(20)22(28)27(21)18-7-5-4-6-8-18;8-7-5(4-12)11-6(10-7)2-1-3-9-11/h4-8,11-16,23H,1-3H3;1-4H,8H2
• InChIKey: RPPVWTVLJXHXLM-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 129.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.60
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-aminoimidazo[1,2-b]pyridazine-3-carbaldehyde;3-[1-(methylamino)ethyl]-7-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylpyrrolo[1,2-c]pyrimidin-1-one?

The IUPAC name of 2-aminoimidazo[1,2-b]pyridazine-3-carbaldehyde;3-[1-(methylamino)ethyl]-7-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylpyrrolo[1,2-c]pyrimidin-1-one (CID 145057518) is 2-aminoimidazo[1,2-b]pyridazine-3-carbaldehyde;3-[1-(methylamino)ethyl]-7-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylpyrrolo[1,2-c]pyrimidin-1-one.

What is the SMILES notation for 2-aminoimidazo[1,2-b]pyridazine-3-carbaldehyde;3-[1-(methylamino)ethyl]-7-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylpyrrolo[1,2-c]pyrimidin-1-one?

The canonical SMILES for 2-aminoimidazo[1,2-b]pyridazine-3-carbaldehyde;3-[1-(methylamino)ethyl]-7-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylpyrrolo[1,2-c]pyrimidin-1-one is CNC(C)c1cc2ccc(C#Cc3cnn(C)c3)n2c(=O)n1-c1ccccc1.Nc1nc2cccnn2c1C=O.

What is the InChIKey of 2-aminoimidazo[1,2-b]pyridazine-3-carbaldehyde;3-[1-(methylamino)ethyl]-7-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylpyrrolo[1,2-c]pyrimidin-1-one?

The InChIKey is RPPVWTVLJXHXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O.C7H6N4O/c1-16(23-2)21-13-20-12-11-19(10-9-17-14-24-25(3)15-17)26(20)22(28)27(21)18-7-5-4-6-8-18;8-7-5(4-12)11-6(10-7)2-1-3-9-11/h4-8,11-16,23H,1-3H3;1-4H,8H2.

What are the key properties of 2-aminoimidazo[1,2-b]pyridazine-3-carbaldehyde;3-[1-(methylamino)ethyl]-7-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylpyrrolo[1,2-c]pyrimidin-1-one?

2-aminoimidazo[1,2-b]pyridazine-3-carbaldehyde;3-[1-(methylamino)ethyl]-7-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylpyrrolo[1,2-c]pyrimidin-1-one has a molecular weight of 533.60 g/mol, XLogP of 2.63, 4 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-aminoimidazo[1,2-b]pyridazine-3-carbaldehyde;3-[1-(methylamino)ethyl]-7-[2-(1-methylpyrazol-4-yl)ethynyl]-2-phenylpyrrolo[1,2-c]pyrimidin-1-one is sourced from PubChem (CID 145057518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).