2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-methyl-5-[(4-phenylpyrimidin-2-yl)methyl]imidazo[4,5-d]pyridazine-4,7-dione

C26H28N8O2 — CID 23582669

About 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-methyl-5-[(4-phenylpyrimidin-2-yl)methyl]imidazo[4,5-d]pyridazine-4,7-dione

2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-methyl-5-[(4-phenylpyrimidin-2-yl)methyl]imidazo[4,5-d]pyridazine-4,7-dione (PubChem CID 23582669) has the molecular formula C26H28N8O2 and a molecular weight of 484.56 g/mol. Its IUPAC name is 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-methyl-5-[(4-phenylpyrimidin-2-yl)methyl]imidazo[4,5-d]pyridazine-4,7-dione.

Molecular Properties

• Compound Name: 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-methyl-5-[(4-phenylpyrimidin-2-yl)methyl]imidazo[4,5-d]pyridazine-4,7-dione
• PubChem CID: 23582669
• Molecular Formula: C26H28N8O2
• Molecular Weight: 484.56 g/mol
• Exact Mass: 484.23
• IUPAC Name: 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-methyl-5-[(4-phenylpyrimidin-2-yl)methyl]imidazo[4,5-d]pyridazine-4,7-dione
• SMILES: CC#CCn1c(N2CCCC(N)C2)nc2c(=O)n(C)n(Cc3nccc(-c4ccccc4)n3)c(=O)c21
• InChI: InChI=1S/C26H28N8O2/c1-3-4-15-33-23-22(30-26(33)32-14-8-11-19(27)16-32)24(35)31(2)34(25(23)36)17-21-28-13-12-20(29-21)18-9-6-5-7-10-18/h5-7,9-10,12-13,19H,8,11,14-17,27H2,1-2H3
• InChIKey: VWAXXEKGYJFNGM-UHFFFAOYSA-N
• XLogP: 1.35
• TPSA: 116.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.56
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-methyl-5-[(4-phenylpyrimidin-2-yl)methyl]imidazo[4,5-d]pyridazine-4,7-dione?

The IUPAC name of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-methyl-5-[(4-phenylpyrimidin-2-yl)methyl]imidazo[4,5-d]pyridazine-4,7-dione (CID 23582669) is 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-methyl-5-[(4-phenylpyrimidin-2-yl)methyl]imidazo[4,5-d]pyridazine-4,7-dione.

What is the SMILES notation for 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-methyl-5-[(4-phenylpyrimidin-2-yl)methyl]imidazo[4,5-d]pyridazine-4,7-dione?

The canonical SMILES for 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-methyl-5-[(4-phenylpyrimidin-2-yl)methyl]imidazo[4,5-d]pyridazine-4,7-dione is CC#CCn1c(N2CCCC(N)C2)nc2c(=O)n(C)n(Cc3nccc(-c4ccccc4)n3)c(=O)c21.

What is the InChIKey of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-methyl-5-[(4-phenylpyrimidin-2-yl)methyl]imidazo[4,5-d]pyridazine-4,7-dione?

The InChIKey is VWAXXEKGYJFNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N8O2/c1-3-4-15-33-23-22(30-26(33)32-14-8-11-19(27)16-32)24(35)31(2)34(25(23)36)17-21-28-13-12-20(29-21)18-9-6-5-7-10-18/h5-7,9-10,12-13,19H,8,11,14-17,27H2,1-2H3.

What are the key properties of 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-methyl-5-[(4-phenylpyrimidin-2-yl)methyl]imidazo[4,5-d]pyridazine-4,7-dione?

2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-methyl-5-[(4-phenylpyrimidin-2-yl)methyl]imidazo[4,5-d]pyridazine-4,7-dione has a molecular weight of 484.56 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-aminopiperidin-1-yl)-3-but-2-ynyl-6-methyl-5-[(4-phenylpyrimidin-2-yl)methyl]imidazo[4,5-d]pyridazine-4,7-dione is sourced from PubChem (CID 23582669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).