2-[6-amino-5-[(5R)-4-[2-[3-(1-azabicyclo[2.2.0]hexan-2-yl)prop-1-ynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol

C28H32N8O — CID 170627750

About 2-[6-amino-5-[(5R)-4-[2-[3-(1-azabicyclo[2.2.0]hexan-2-yl)prop-1-ynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol

2-[6-amino-5-[(5R)-4-[2-[3-(1-azabicyclo[2.2.0]hexan-2-yl)prop-1-ynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol (PubChem CID 170627750) has the molecular formula C28H32N8O and a molecular weight of 496.62 g/mol. Its IUPAC name is 2-[6-amino-5-[(5R)-4-[2-[3-(1-azabicyclo[2.2.0]hexan-2-yl)prop-1-ynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol.

Molecular Properties

• Compound Name: 2-[6-amino-5-[(5R)-4-[2-[3-(1-azabicyclo[2.2.0]hexan-2-yl)prop-1-ynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
• PubChem CID: 170627750
• Molecular Formula: C28H32N8O
• Molecular Weight: 496.62 g/mol
• Exact Mass: 496.27
• IUPAC Name: 2-[6-amino-5-[(5R)-4-[2-[3-(1-azabicyclo[2.2.0]hexan-2-yl)prop-1-ynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
• SMILES: C[C@@H]1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1ccnc(C#CCC2CC3CCN23)n1
• InChI: InChI=1S/C28H32N8O/c1-19-10-13-34(24-18-23(32-33-28(24)29)22-6-2-3-7-25(22)37)15-16-35(19)27-9-12-30-26(31-27)8-4-5-20-17-21-11-14-36(20)21/h2-3,6-7,9,12,18-21,37H,5,10-11,13-17H2,1H3,(H2,29,33)/t19-,20?,21?/m1/s1
• InChIKey: HQVLRGGMWVKZRU-QNGMFEMESA-N
• XLogP: 2.91
• TPSA: 107.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.62
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[(5R)-4-[2-[3-(1-azabicyclo[2.2.0]hexan-2-yl)prop-1-ynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?

The IUPAC name of 2-[6-amino-5-[(5R)-4-[2-[3-(1-azabicyclo[2.2.0]hexan-2-yl)prop-1-ynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol (CID 170627750) is 2-[6-amino-5-[(5R)-4-[2-[3-(1-azabicyclo[2.2.0]hexan-2-yl)prop-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-[(5R)-4-[2-[3-(1-azabicyclo[2.2.0]hexan-2-yl)prop-1-ynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?

The canonical SMILES for 2-[6-amino-5-[(5R)-4-[2-[3-(1-azabicyclo[2.2.0]hexan-2-yl)prop-1-ynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol is C[C@@H]1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1ccnc(C#CCC2CC3CCN23)n1.

What is the InChIKey of 2-[6-amino-5-[(5R)-4-[2-[3-(1-azabicyclo[2.2.0]hexan-2-yl)prop-1-ynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?

The InChIKey is HQVLRGGMWVKZRU-QNGMFEMESA-N. The full InChI is InChI=1S/C28H32N8O/c1-19-10-13-34(24-18-23(32-33-28(24)29)22-6-2-3-7-25(22)37)15-16-35(19)27-9-12-30-26(31-27)8-4-5-20-17-21-11-14-36(20)21/h2-3,6-7,9,12,18-21,37H,5,10-11,13-17H2,1H3,(H2,29,33)/t19-,20?,21?/m1/s1.

What are the key properties of 2-[6-amino-5-[(5R)-4-[2-[3-(1-azabicyclo[2.2.0]hexan-2-yl)prop-1-ynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?

2-[6-amino-5-[(5R)-4-[2-[3-(1-azabicyclo[2.2.0]hexan-2-yl)prop-1-ynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol has a molecular weight of 496.62 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-5-[(5R)-4-[2-[3-(1-azabicyclo[2.2.0]hexan-2-yl)prop-1-ynyl]pyrimidin-4-yl]-5-methyl-1,4-diazepan-1-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 170627750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).