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

C27H29F2N7O — CID 170628295

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

2-[6-amino-5-[4-[2-[3-(3,3-difluoroazetidin-1-yl)prop-1-ynyl]-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol (PubChem CID 170628295) has the molecular formula C27H29F2N7O and a molecular weight of 505.57 g/mol. Its IUPAC name is 2-[6-amino-5-[4-[2-[3-(3,3-difluoroazetidin-1-yl)prop-1-ynyl]-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol.

Molecular Properties

• Compound Name: 2-[6-amino-5-[4-[2-[3-(3,3-difluoroazetidin-1-yl)prop-1-ynyl]-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
• PubChem CID: 170628295
• Molecular Formula: C27H29F2N7O
• Molecular Weight: 505.57 g/mol
• Exact Mass: 505.24
• IUPAC Name: 2-[6-amino-5-[4-[2-[3-(3,3-difluoroazetidin-1-yl)prop-1-ynyl]-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
• SMILES: CC1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1ccnc(C#CCN2CC(F)(F)C2)c1
• InChI: InChI=1S/C27H29F2N7O/c1-19-9-12-35(24-16-23(32-33-26(24)30)22-6-2-3-7-25(22)37)13-14-36(19)21-8-10-31-20(15-21)5-4-11-34-17-27(28,29)18-34/h2-3,6-8,10,15-16,19,37H,9,11-14,17-18H2,1H3,(H2,30,33)
• InChIKey: LQODAFODKZEABK-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 94.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.57
LogP ≤ 5	3.23
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-(3,3-difluoroazetidin-1-yl)prop-1-ynyl]-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?

The IUPAC name of 2-[6-amino-5-[4-[2-[3-(3,3-difluoroazetidin-1-yl)prop-1-ynyl]-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol (CID 170628295) is 2-[6-amino-5-[4-[2-[3-(3,3-difluoroazetidin-1-yl)prop-1-ynyl]-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-(3,3-difluoroazetidin-1-yl)prop-1-ynyl]-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?

The canonical SMILES for 2-[6-amino-5-[4-[2-[3-(3,3-difluoroazetidin-1-yl)prop-1-ynyl]-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol is CC1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1ccnc(C#CCN2CC(F)(F)C2)c1.

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

The InChIKey is LQODAFODKZEABK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N7O/c1-19-9-12-35(24-16-23(32-33-26(24)30)22-6-2-3-7-25(22)37)13-14-36(19)21-8-10-31-20(15-21)5-4-11-34-17-27(28,29)18-34/h2-3,6-8,10,15-16,19,37H,9,11-14,17-18H2,1H3,(H2,30,33).

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

2-[6-amino-5-[4-[2-[3-(3,3-difluoroazetidin-1-yl)prop-1-ynyl]-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol has a molecular weight of 505.57 g/mol, XLogP of 3.23, 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-(3,3-difluoroazetidin-1-yl)prop-1-ynyl]-4-pyridinyl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 170628295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).