2-[6-amino-5-[(2R)-2-methyl-4-[2-[3-[(1-methylpyrazol-3-yl)amino]prop-1-ynyl]pyrimidin-4-yl]piperazin-1-yl]pyridazin-3-yl]phenol

C26H28N10O — CID 170628393

About 2-[6-amino-5-[(2R)-2-methyl-4-[2-[3-[(1-methylpyrazol-3-yl)amino]prop-1-ynyl]pyrimidin-4-yl]piperazin-1-yl]pyridazin-3-yl]phenol

2-[6-amino-5-[(2R)-2-methyl-4-[2-[3-[(1-methylpyrazol-3-yl)amino]prop-1-ynyl]pyrimidin-4-yl]piperazin-1-yl]pyridazin-3-yl]phenol (PubChem CID 170628393) has the molecular formula C26H28N10O and a molecular weight of 496.58 g/mol. Its IUPAC name is 2-[6-amino-5-[(2R)-2-methyl-4-[2-[3-[(1-methylpyrazol-3-yl)amino]prop-1-ynyl]pyrimidin-4-yl]piperazin-1-yl]pyridazin-3-yl]phenol.

Molecular Properties

• Compound Name: 2-[6-amino-5-[(2R)-2-methyl-4-[2-[3-[(1-methylpyrazol-3-yl)amino]prop-1-ynyl]pyrimidin-4-yl]piperazin-1-yl]pyridazin-3-yl]phenol
• PubChem CID: 170628393
• Molecular Formula: C26H28N10O
• Molecular Weight: 496.58 g/mol
• Exact Mass: 496.24
• IUPAC Name: 2-[6-amino-5-[(2R)-2-methyl-4-[2-[3-[(1-methylpyrazol-3-yl)amino]prop-1-ynyl]pyrimidin-4-yl]piperazin-1-yl]pyridazin-3-yl]phenol
• SMILES: C[C@@H]1CN(c2ccnc(C#CCNc3ccn(C)n3)n2)CCN1c1cc(-c2ccccc2O)nnc1N
• InChI: InChI=1S/C26H28N10O/c1-18-17-35(25-9-12-29-23(30-25)8-5-11-28-24-10-13-34(2)33-24)14-15-36(18)21-16-20(31-32-26(21)27)19-6-3-4-7-22(19)37/h3-4,6-7,9-10,12-13,16,18,37H,11,14-15,17H2,1-2H3,(H2,27,32)(H,28,33)/t18-/m1/s1
• InChIKey: KNHLAGFPPNDAFU-GOSISDBHSA-N
• XLogP: 2.13
• TPSA: 134.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.58
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

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-[(2R)-2-methyl-4-[2-[3-[(1-methylpyrazol-3-yl)amino]prop-1-ynyl]pyrimidin-4-yl]piperazin-1-yl]pyridazin-3-yl]phenol?

The IUPAC name of 2-[6-amino-5-[(2R)-2-methyl-4-[2-[3-[(1-methylpyrazol-3-yl)amino]prop-1-ynyl]pyrimidin-4-yl]piperazin-1-yl]pyridazin-3-yl]phenol (CID 170628393) is 2-[6-amino-5-[(2R)-2-methyl-4-[2-[3-[(1-methylpyrazol-3-yl)amino]prop-1-ynyl]pyrimidin-4-yl]piperazin-1-yl]pyridazin-3-yl]phenol.

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

The canonical SMILES for 2-[6-amino-5-[(2R)-2-methyl-4-[2-[3-[(1-methylpyrazol-3-yl)amino]prop-1-ynyl]pyrimidin-4-yl]piperazin-1-yl]pyridazin-3-yl]phenol is C[C@@H]1CN(c2ccnc(C#CCNc3ccn(C)n3)n2)CCN1c1cc(-c2ccccc2O)nnc1N.

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

The InChIKey is KNHLAGFPPNDAFU-GOSISDBHSA-N. The full InChI is InChI=1S/C26H28N10O/c1-18-17-35(25-9-12-29-23(30-25)8-5-11-28-24-10-13-34(2)33-24)14-15-36(18)21-16-20(31-32-26(21)27)19-6-3-4-7-22(19)37/h3-4,6-7,9-10,12-13,16,18,37H,11,14-15,17H2,1-2H3,(H2,27,32)(H,28,33)/t18-/m1/s1.

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

2-[6-amino-5-[(2R)-2-methyl-4-[2-[3-[(1-methylpyrazol-3-yl)amino]prop-1-ynyl]pyrimidin-4-yl]piperazin-1-yl]pyridazin-3-yl]phenol has a molecular weight of 496.58 g/mol, XLogP of 2.13, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-5-[(2R)-2-methyl-4-[2-[3-[(1-methylpyrazol-3-yl)amino]prop-1-ynyl]pyrimidin-4-yl]piperazin-1-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 170628393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).