2-[6-amino-5-[4-[2-[3-(dimethylamino)prop-1-ynyl]-5-fluoro-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol

C26H30FN7O — CID 170628339

About 2-[6-amino-5-[4-[2-[3-(dimethylamino)prop-1-ynyl]-5-fluoro-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol

2-[6-amino-5-[4-[2-[3-(dimethylamino)prop-1-ynyl]-5-fluoro-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol (PubChem CID 170628339) has the molecular formula C26H30FN7O and a molecular weight of 475.57 g/mol. Its IUPAC name is 2-[6-amino-5-[4-[2-[3-(dimethylamino)prop-1-ynyl]-5-fluoro-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol.

Molecular Properties

• Compound Name: 2-[6-amino-5-[4-[2-[3-(dimethylamino)prop-1-ynyl]-5-fluoro-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
• PubChem CID: 170628339
• Molecular Formula: C26H30FN7O
• Molecular Weight: 475.57 g/mol
• Exact Mass: 475.25
• IUPAC Name: 2-[6-amino-5-[4-[2-[3-(dimethylamino)prop-1-ynyl]-5-fluoro-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
• SMILES: CC1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1cc(C#CCN(C)C)ncc1F
• InChI: InChI=1S/C26H30FN7O/c1-18-10-12-33(24-16-22(30-31-26(24)28)20-8-4-5-9-25(20)35)13-14-34(18)23-15-19(29-17-21(23)27)7-6-11-32(2)3/h4-5,8-9,15-18,35H,10-14H2,1-3H3,(H2,28,31)
• InChIKey: BQVMXFIIPQSRBX-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	475.57
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[2-[3-(dimethylamino)prop-1-ynyl]-5-fluoro-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?

The IUPAC name of 2-[6-amino-5-[4-[2-[3-(dimethylamino)prop-1-ynyl]-5-fluoro-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol (CID 170628339) is 2-[6-amino-5-[4-[2-[3-(dimethylamino)prop-1-ynyl]-5-fluoro-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol.

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

The canonical SMILES for 2-[6-amino-5-[4-[2-[3-(dimethylamino)prop-1-ynyl]-5-fluoro-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol is CC1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1cc(C#CCN(C)C)ncc1F.

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

The InChIKey is BQVMXFIIPQSRBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FN7O/c1-18-10-12-33(24-16-22(30-31-26(24)28)20-8-4-5-9-25(20)35)13-14-34(18)23-15-19(29-17-21(23)27)7-6-11-32(2)3/h4-5,8-9,15-18,35H,10-14H2,1-3H3,(H2,28,31).

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

2-[6-amino-5-[4-[2-[3-(dimethylamino)prop-1-ynyl]-5-fluoro-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol has a molecular weight of 475.57 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-5-[4-[2-[3-(dimethylamino)prop-1-ynyl]-5-fluoro-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 170628339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).