2-[6-amino-5-[8-[2-[3-(2,2-dimethylmorpholin-4-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol

C30H35N7O2 — CID 167466633

About 2-[6-amino-5-[8-[2-[3-(2,2-dimethylmorpholin-4-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol

2-[6-amino-5-[8-[2-[3-(2,2-dimethylmorpholin-4-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol (PubChem CID 167466633) has the molecular formula C30H35N7O2 and a molecular weight of 525.66 g/mol. Its IUPAC name is 2-[6-amino-5-[8-[2-[3-(2,2-dimethylmorpholin-4-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol.

Molecular Properties

• Compound Name: 2-[6-amino-5-[8-[2-[3-(2,2-dimethylmorpholin-4-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
• PubChem CID: 167466633
• Molecular Formula: C30H35N7O2
• Molecular Weight: 525.66 g/mol
• Exact Mass: 525.29
• IUPAC Name: 2-[6-amino-5-[8-[2-[3-(2,2-dimethylmorpholin-4-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
• SMILES: CC1(C)CN(CC#Cc2cc(N3C4CCC3CN(c3cc(-c5ccccc5O)nnc3N)C4)ccn2)CCO1
• InChI: InChI=1S/C30H35N7O2/c1-30(2)20-35(14-15-39-30)13-5-6-21-16-22(11-12-32-21)37-23-9-10-24(37)19-36(18-23)27-17-26(33-34-29(27)31)25-7-3-4-8-28(25)38/h3-4,7-8,11-12,16-17,23-24,38H,9-10,13-15,18-20H2,1-2H3,(H2,31,34)
• InChIKey: YJNRFDOZNCOVNZ-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 103.87 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.66
LogP ≤ 5	3.15
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-(2,2-dimethylmorpholin-4-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?

The IUPAC name of 2-[6-amino-5-[8-[2-[3-(2,2-dimethylmorpholin-4-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol (CID 167466633) is 2-[6-amino-5-[8-[2-[3-(2,2-dimethylmorpholin-4-yl)prop-1-ynyl]-4-pyridinyl]-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-(2,2-dimethylmorpholin-4-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol?

The canonical SMILES for 2-[6-amino-5-[8-[2-[3-(2,2-dimethylmorpholin-4-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol is CC1(C)CN(CC#Cc2cc(N3C4CCC3CN(c3cc(-c5ccccc5O)nnc3N)C4)ccn2)CCO1.

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

The InChIKey is YJNRFDOZNCOVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N7O2/c1-30(2)20-35(14-15-39-30)13-5-6-21-16-22(11-12-32-21)37-23-9-10-24(37)19-36(18-23)27-17-26(33-34-29(27)31)25-7-3-4-8-28(25)38/h3-4,7-8,11-12,16-17,23-24,38H,9-10,13-15,18-20H2,1-2H3,(H2,31,34).

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

2-[6-amino-5-[8-[2-[3-(2,2-dimethylmorpholin-4-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol has a molecular weight of 525.66 g/mol, XLogP of 3.15, 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-(2,2-dimethylmorpholin-4-yl)prop-1-ynyl]-4-pyridinyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 167466633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).