2-[6-amino-5-[(2S)-2-methyl-4-[2-(3-pyrazol-1-ylprop-1-ynyl)pyrimidin-4-yl]piperazin-1-yl]pyridazin-3-yl]phenol

C25H25N9O — CID 170628549

About 2-[6-amino-5-[(2S)-2-methyl-4-[2-(3-pyrazol-1-ylprop-1-ynyl)pyrimidin-4-yl]piperazin-1-yl]pyridazin-3-yl]phenol

2-[6-amino-5-[(2S)-2-methyl-4-[2-(3-pyrazol-1-ylprop-1-ynyl)pyrimidin-4-yl]piperazin-1-yl]pyridazin-3-yl]phenol (PubChem CID 170628549) has the molecular formula C25H25N9O and a molecular weight of 467.54 g/mol. Its IUPAC name is 2-[6-amino-5-[(2S)-2-methyl-4-[2-(3-pyrazol-1-ylprop-1-ynyl)pyrimidin-4-yl]piperazin-1-yl]pyridazin-3-yl]phenol.

Molecular Properties

• Compound Name: 2-[6-amino-5-[(2S)-2-methyl-4-[2-(3-pyrazol-1-ylprop-1-ynyl)pyrimidin-4-yl]piperazin-1-yl]pyridazin-3-yl]phenol
• PubChem CID: 170628549
• Molecular Formula: C25H25N9O
• Molecular Weight: 467.54 g/mol
• Exact Mass: 467.22
• IUPAC Name: 2-[6-amino-5-[(2S)-2-methyl-4-[2-(3-pyrazol-1-ylprop-1-ynyl)pyrimidin-4-yl]piperazin-1-yl]pyridazin-3-yl]phenol
• SMILES: C[C@H]1CN(c2ccnc(C#CCn3cccn3)n2)CCN1c1cc(-c2ccccc2O)nnc1N
• InChI: InChI=1S/C25H25N9O/c1-18-17-32(24-9-11-27-23(29-24)8-4-12-33-13-5-10-28-33)14-15-34(18)21-16-20(30-31-25(21)26)19-6-2-3-7-22(19)35/h2-3,5-7,9-11,13,16,18,35H,12,14-15,17H2,1H3,(H2,26,31)/t18-/m0/s1
• InChIKey: MYJMOPPJDMURFP-SFHVURJKSA-N
• XLogP: 2.18
• TPSA: 122.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.54
LogP ≤ 5	2.18
H-Bond Donors ≤ 5	2
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-[6-amino-5-[(2S)-2-methyl-4-[2-(3-pyrazol-1-ylprop-1-ynyl)pyrimidin-4-yl]piperazin-1-yl]pyridazin-3-yl]phenol?

The IUPAC name of 2-[6-amino-5-[(2S)-2-methyl-4-[2-(3-pyrazol-1-ylprop-1-ynyl)pyrimidin-4-yl]piperazin-1-yl]pyridazin-3-yl]phenol (CID 170628549) is 2-[6-amino-5-[(2S)-2-methyl-4-[2-(3-pyrazol-1-ylprop-1-ynyl)pyrimidin-4-yl]piperazin-1-yl]pyridazin-3-yl]phenol.

What is the SMILES notation for 2-[6-amino-5-[(2S)-2-methyl-4-[2-(3-pyrazol-1-ylprop-1-ynyl)pyrimidin-4-yl]piperazin-1-yl]pyridazin-3-yl]phenol?

The canonical SMILES for 2-[6-amino-5-[(2S)-2-methyl-4-[2-(3-pyrazol-1-ylprop-1-ynyl)pyrimidin-4-yl]piperazin-1-yl]pyridazin-3-yl]phenol is C[C@H]1CN(c2ccnc(C#CCn3cccn3)n2)CCN1c1cc(-c2ccccc2O)nnc1N.

What is the InChIKey of 2-[6-amino-5-[(2S)-2-methyl-4-[2-(3-pyrazol-1-ylprop-1-ynyl)pyrimidin-4-yl]piperazin-1-yl]pyridazin-3-yl]phenol?

The InChIKey is MYJMOPPJDMURFP-SFHVURJKSA-N. The full InChI is InChI=1S/C25H25N9O/c1-18-17-32(24-9-11-27-23(29-24)8-4-12-33-13-5-10-28-33)14-15-34(18)21-16-20(30-31-25(21)26)19-6-2-3-7-22(19)35/h2-3,5-7,9-11,13,16,18,35H,12,14-15,17H2,1H3,(H2,26,31)/t18-/m0/s1.

What are the key properties of 2-[6-amino-5-[(2S)-2-methyl-4-[2-(3-pyrazol-1-ylprop-1-ynyl)pyrimidin-4-yl]piperazin-1-yl]pyridazin-3-yl]phenol?

2-[6-amino-5-[(2S)-2-methyl-4-[2-(3-pyrazol-1-ylprop-1-ynyl)pyrimidin-4-yl]piperazin-1-yl]pyridazin-3-yl]phenol has a molecular weight of 467.54 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-5-[(2S)-2-methyl-4-[2-(3-pyrazol-1-ylprop-1-ynyl)pyrimidin-4-yl]piperazin-1-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 170628549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).