2-[6-amino-5-[4-[5-fluoro-2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol

C26H26FN9O — CID 170627940

About 2-[6-amino-5-[4-[5-fluoro-2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol

2-[6-amino-5-[4-[5-fluoro-2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol (PubChem CID 170627940) has the molecular formula C26H26FN9O and a molecular weight of 499.55 g/mol. Its IUPAC name is 2-[6-amino-5-[4-[5-fluoro-2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol.

Molecular Properties

• Compound Name: 2-[6-amino-5-[4-[5-fluoro-2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
• PubChem CID: 170627940
• Molecular Formula: C26H26FN9O
• Molecular Weight: 499.55 g/mol
• Exact Mass: 499.22
• IUPAC Name: 2-[6-amino-5-[4-[5-fluoro-2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
• SMILES: CC1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1nc(C#CCn2ccnc2)ncc1F
• InChI: InChI=1S/C26H26FN9O/c1-18-8-11-35(22-15-21(32-33-25(22)28)19-5-2-3-6-23(19)37)13-14-36(18)26-20(27)16-30-24(31-26)7-4-10-34-12-9-29-17-34/h2-3,5-6,9,12,15-18,37H,8,10-11,13-14H2,1H3,(H2,28,33)
• InChIKey: QJNXSZAWITVOEQ-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 122.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.55
LogP ≤ 5	2.71
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-[4-[5-fluoro-2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?

The IUPAC name of 2-[6-amino-5-[4-[5-fluoro-2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol (CID 170627940) is 2-[6-amino-5-[4-[5-fluoro-2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol.

What is the SMILES notation for 2-[6-amino-5-[4-[5-fluoro-2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?

The canonical SMILES for 2-[6-amino-5-[4-[5-fluoro-2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol is CC1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1nc(C#CCn2ccnc2)ncc1F.

What is the InChIKey of 2-[6-amino-5-[4-[5-fluoro-2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?

The InChIKey is QJNXSZAWITVOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN9O/c1-18-8-11-35(22-15-21(32-33-25(22)28)19-5-2-3-6-23(19)37)13-14-36(18)26-20(27)16-30-24(31-26)7-4-10-34-12-9-29-17-34/h2-3,5-6,9,12,15-18,37H,8,10-11,13-14H2,1H3,(H2,28,33).

What are the key properties of 2-[6-amino-5-[4-[5-fluoro-2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?

2-[6-amino-5-[4-[5-fluoro-2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol has a molecular weight of 499.55 g/mol, XLogP of 2.71, 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-[4-[5-fluoro-2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 170627940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).