2-[6-amino-5-[[3-[2-[3-(dimethylamino)prop-1-ynyl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxy]pyridazin-3-yl]phenol

C26H29N7O2 — CID 170627976

About 2-[6-amino-5-[[3-[2-[3-(dimethylamino)prop-1-ynyl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxy]pyridazin-3-yl]phenol

2-[6-amino-5-[[3-[2-[3-(dimethylamino)prop-1-ynyl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxy]pyridazin-3-yl]phenol (PubChem CID 170627976) has the molecular formula C26H29N7O2 and a molecular weight of 471.57 g/mol. Its IUPAC name is 2-[6-amino-5-[[3-[2-[3-(dimethylamino)prop-1-ynyl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxy]pyridazin-3-yl]phenol.

Molecular Properties

• Compound Name: 2-[6-amino-5-[[3-[2-[3-(dimethylamino)prop-1-ynyl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxy]pyridazin-3-yl]phenol
• PubChem CID: 170627976
• Molecular Formula: C26H29N7O2
• Molecular Weight: 471.57 g/mol
• Exact Mass: 471.24
• IUPAC Name: 2-[6-amino-5-[[3-[2-[3-(dimethylamino)prop-1-ynyl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxy]pyridazin-3-yl]phenol
• SMILES: CN(C)CC#Cc1nccc(N2CC3CCC(C2)C3Oc2cc(-c3ccccc3O)nnc2N)n1
• InChI: InChI=1S/C26H29N7O2/c1-32(2)13-5-8-23-28-12-11-24(29-23)33-15-17-9-10-18(16-33)25(17)35-22-14-20(30-31-26(22)27)19-6-3-4-7-21(19)34/h3-4,6-7,11-12,14,17-18,25,34H,9-10,13,15-16H2,1-2H3,(H2,27,31)
• InChIKey: WEEZOYGFGLBDEN-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 113.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.57
LogP ≤ 5	2.43
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-[[3-[2-[3-(dimethylamino)prop-1-ynyl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxy]pyridazin-3-yl]phenol?

The IUPAC name of 2-[6-amino-5-[[3-[2-[3-(dimethylamino)prop-1-ynyl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxy]pyridazin-3-yl]phenol (CID 170627976) is 2-[6-amino-5-[[3-[2-[3-(dimethylamino)prop-1-ynyl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxy]pyridazin-3-yl]phenol.

What is the SMILES notation for 2-[6-amino-5-[[3-[2-[3-(dimethylamino)prop-1-ynyl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxy]pyridazin-3-yl]phenol?

The canonical SMILES for 2-[6-amino-5-[[3-[2-[3-(dimethylamino)prop-1-ynyl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxy]pyridazin-3-yl]phenol is CN(C)CC#Cc1nccc(N2CC3CCC(C2)C3Oc2cc(-c3ccccc3O)nnc2N)n1.

What is the InChIKey of 2-[6-amino-5-[[3-[2-[3-(dimethylamino)prop-1-ynyl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxy]pyridazin-3-yl]phenol?

The InChIKey is WEEZOYGFGLBDEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O2/c1-32(2)13-5-8-23-28-12-11-24(29-23)33-15-17-9-10-18(16-33)25(17)35-22-14-20(30-31-26(22)27)19-6-3-4-7-21(19)34/h3-4,6-7,11-12,14,17-18,25,34H,9-10,13,15-16H2,1-2H3,(H2,27,31).

What are the key properties of 2-[6-amino-5-[[3-[2-[3-(dimethylamino)prop-1-ynyl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxy]pyridazin-3-yl]phenol?

2-[6-amino-5-[[3-[2-[3-(dimethylamino)prop-1-ynyl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxy]pyridazin-3-yl]phenol has a molecular weight of 471.57 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-5-[[3-[2-[3-(dimethylamino)prop-1-ynyl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]oxy]pyridazin-3-yl]phenol is sourced from PubChem (CID 170627976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).