(3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide

C27H38N8O — CID 92691856

About (3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide

(3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide (PubChem CID 92691856) has the molecular formula C27H38N8O and a molecular weight of 490.66 g/mol. Its IUPAC name is (3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide
• PubChem CID: 92691856
• Molecular Formula: C27H38N8O
• Molecular Weight: 490.66 g/mol
• Exact Mass: 490.32
• IUPAC Name: (3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide
• SMILES: Cc1nnc(N2CCC[C@@H](C(=O)NCCCN3CCN(C)CC3)C2)c2nn(-c3ccccc3)c(C)c12
• InChI: InChI=1S/C27H38N8O/c1-20-24-21(2)35(23-10-5-4-6-11-23)31-25(24)26(30-29-20)34-14-7-9-22(19-34)27(36)28-12-8-13-33-17-15-32(3)16-18-33/h4-6,10-11,22H,7-9,12-19H2,1-3H3,(H,28,36)/t22-/m1/s1
• InChIKey: MUPMJGRTBQHRKK-JOCHJYFZSA-N
• XLogP: 2.40
• TPSA: 82.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	490.66
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide?

The IUPAC name of (3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide (CID 92691856) is (3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide.

What is the SMILES notation for (3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide?

The canonical SMILES for (3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide is Cc1nnc(N2CCC[C@@H](C(=O)NCCCN3CCN(C)CC3)C2)c2nn(-c3ccccc3)c(C)c12.

What is the InChIKey of (3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide?

The InChIKey is MUPMJGRTBQHRKK-JOCHJYFZSA-N. The full InChI is InChI=1S/C27H38N8O/c1-20-24-21(2)35(23-10-5-4-6-11-23)31-25(24)26(30-29-20)34-14-7-9-22(19-34)27(36)28-12-8-13-33-17-15-32(3)16-18-33/h4-6,10-11,22H,7-9,12-19H2,1-3H3,(H,28,36)/t22-/m1/s1.

What are the key properties of (3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide?

(3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide has a molecular weight of 490.66 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-(3,4-dimethyl-2-phenylpyrazolo[3,4-d]pyridazin-7-yl)-N-[3-(4-methylpiperazin-1-yl)propyl]piperidine-3-carboxamide is sourced from PubChem (CID 92691856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).