2-[6-amino-5-[8-[2-[3-(2-azabicyclo[2.1.1]hexan-2-yl)prop-1-ynyl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol

C28H30N8O — CID 177249541

About 2-[6-amino-5-[8-[2-[3-(2-azabicyclo[2.1.1]hexan-2-yl)prop-1-ynyl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol

2-[6-amino-5-[8-[2-[3-(2-azabicyclo[2.1.1]hexan-2-yl)prop-1-ynyl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol (PubChem CID 177249541) has the molecular formula C28H30N8O and a molecular weight of 494.60 g/mol. Its IUPAC name is 2-[6-amino-5-[8-[2-[3-(2-azabicyclo[2.1.1]hexan-2-yl)prop-1-ynyl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol.

Molecular Properties

• Compound Name: 2-[6-amino-5-[8-[2-[3-(2-azabicyclo[2.1.1]hexan-2-yl)prop-1-ynyl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
• PubChem CID: 177249541
• Molecular Formula: C28H30N8O
• Molecular Weight: 494.60 g/mol
• Exact Mass: 494.25
• IUPAC Name: 2-[6-amino-5-[8-[2-[3-(2-azabicyclo[2.1.1]hexan-2-yl)prop-1-ynyl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
• SMILES: Nc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1ccnc(C#CCN2CC3CC2C3)n1
• InChI: InChI=1S/C28H30N8O/c29-28-24(14-23(32-33-28)22-4-1-2-5-25(22)37)35-16-19-7-8-20(17-35)36(19)27-9-10-30-26(31-27)6-3-11-34-15-18-12-21(34)13-18/h1-2,4-5,9-10,14,18-21,37H,7-8,11-13,15-17H2,(H2,29,33)
• InChIKey: SHIYJJVLMDKRKJ-UHFFFAOYSA-N
• XLogP: 2.52
• 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	494.60
LogP ≤ 5	2.52
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-[8-[2-[3-(2-azabicyclo[2.1.1]hexan-2-yl)prop-1-ynyl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?

The IUPAC name of 2-[6-amino-5-[8-[2-[3-(2-azabicyclo[2.1.1]hexan-2-yl)prop-1-ynyl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol (CID 177249541) is 2-[6-amino-5-[8-[2-[3-(2-azabicyclo[2.1.1]hexan-2-yl)prop-1-ynyl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol.

What is the SMILES notation for 2-[6-amino-5-[8-[2-[3-(2-azabicyclo[2.1.1]hexan-2-yl)prop-1-ynyl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?

The canonical SMILES for 2-[6-amino-5-[8-[2-[3-(2-azabicyclo[2.1.1]hexan-2-yl)prop-1-ynyl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol is Nc1nnc(-c2ccccc2O)cc1N1CC2CCC(C1)N2c1ccnc(C#CCN2CC3CC2C3)n1.

What is the InChIKey of 2-[6-amino-5-[8-[2-[3-(2-azabicyclo[2.1.1]hexan-2-yl)prop-1-ynyl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?

The InChIKey is SHIYJJVLMDKRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N8O/c29-28-24(14-23(32-33-28)22-4-1-2-5-25(22)37)35-16-19-7-8-20(17-35)36(19)27-9-10-30-26(31-27)6-3-11-34-15-18-12-21(34)13-18/h1-2,4-5,9-10,14,18-21,37H,7-8,11-13,15-17H2,(H2,29,33).

What are the key properties of 2-[6-amino-5-[8-[2-[3-(2-azabicyclo[2.1.1]hexan-2-yl)prop-1-ynyl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?

2-[6-amino-5-[8-[2-[3-(2-azabicyclo[2.1.1]hexan-2-yl)prop-1-ynyl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol has a molecular weight of 494.60 g/mol, XLogP of 2.52, 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-[8-[2-[3-(2-azabicyclo[2.1.1]hexan-2-yl)prop-1-ynyl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 177249541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).