(3S)-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[2-(propan-2-ylamino)ethyl]piperidine-3-carboxamide

C25H35N7O — CID 134516295

About (3S)-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[2-(propan-2-ylamino)ethyl]piperidine-3-carboxamide

(3S)-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[2-(propan-2-ylamino)ethyl]piperidine-3-carboxamide (PubChem CID 134516295) has the molecular formula C25H35N7O and a molecular weight of 449.60 g/mol. Its IUPAC name is (3S)-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[2-(propan-2-ylamino)ethyl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[2-(propan-2-ylamino)ethyl]piperidine-3-carboxamide
• PubChem CID: 134516295
• Molecular Formula: C25H35N7O
• Molecular Weight: 449.60 g/mol
• Exact Mass: 449.29
• IUPAC Name: (3S)-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[2-(propan-2-ylamino)ethyl]piperidine-3-carboxamide
• SMILES: Cc1ccc(-n2nc3c(N4CCC[C@H](C(=O)NCCNC(C)C)C4)nnc(C)c3c2C)cc1
• InChI: InChI=1S/C25H35N7O/c1-16(2)26-12-13-27-25(33)20-7-6-14-31(15-20)24-23-22(18(4)28-29-24)19(5)32(30-23)21-10-8-17(3)9-11-21/h8-11,16,20,26H,6-7,12-15H2,1-5H3,(H,27,33)/t20-/m0/s1
• InChIKey: ULQXZMYQUDRMKT-FQEVSTJZSA-N
• XLogP: 3.07
• TPSA: 87.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.60
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[2-(propan-2-ylamino)ethyl]piperidine-3-carboxamide?

The IUPAC name of (3S)-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[2-(propan-2-ylamino)ethyl]piperidine-3-carboxamide (CID 134516295) is (3S)-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[2-(propan-2-ylamino)ethyl]piperidine-3-carboxamide.

What is the SMILES notation for (3S)-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[2-(propan-2-ylamino)ethyl]piperidine-3-carboxamide?

The canonical SMILES for (3S)-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[2-(propan-2-ylamino)ethyl]piperidine-3-carboxamide is Cc1ccc(-n2nc3c(N4CCC[C@H](C(=O)NCCNC(C)C)C4)nnc(C)c3c2C)cc1.

What is the InChIKey of (3S)-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[2-(propan-2-ylamino)ethyl]piperidine-3-carboxamide?

The InChIKey is ULQXZMYQUDRMKT-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H35N7O/c1-16(2)26-12-13-27-25(33)20-7-6-14-31(15-20)24-23-22(18(4)28-29-24)19(5)32(30-23)21-10-8-17(3)9-11-21/h8-11,16,20,26H,6-7,12-15H2,1-5H3,(H,27,33)/t20-/m0/s1.

What are the key properties of (3S)-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[2-(propan-2-ylamino)ethyl]piperidine-3-carboxamide?

(3S)-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[2-(propan-2-ylamino)ethyl]piperidine-3-carboxamide has a molecular weight of 449.60 g/mol, XLogP of 3.07, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-[3,4-dimethyl-2-(4-methylphenyl)pyrazolo[3,4-d]pyridazin-7-yl]-N-[2-(propan-2-ylamino)ethyl]piperidine-3-carboxamide is sourced from PubChem (CID 134516295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).