2-[6-amino-5-[(5R)-5-methyl-4-[2-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol

C28H32N8O2 — CID 170628470

About 2-[6-amino-5-[(5R)-5-methyl-4-[2-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol

2-[6-amino-5-[(5R)-5-methyl-4-[2-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol (PubChem CID 170628470) has the molecular formula C28H32N8O2 and a molecular weight of 512.62 g/mol. Its IUPAC name is 2-[6-amino-5-[(5R)-5-methyl-4-[2-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol.

Molecular Properties

• Compound Name: 2-[6-amino-5-[(5R)-5-methyl-4-[2-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
• PubChem CID: 170628470
• Molecular Formula: C28H32N8O2
• Molecular Weight: 512.62 g/mol
• Exact Mass: 512.26
• IUPAC Name: 2-[6-amino-5-[(5R)-5-methyl-4-[2-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol
• SMILES: C[C@@H]1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1ccnc(C#CCN2C[C@H]3C[C@@H]2CO3)n1
• InChI: InChI=1S/C28H32N8O2/c1-19-9-12-34(24-16-23(32-33-28(24)29)22-5-2-3-6-25(22)37)13-14-36(19)27-8-10-30-26(31-27)7-4-11-35-17-21-15-20(35)18-38-21/h2-3,5-6,8,10,16,19-21,37H,9,11-15,17-18H2,1H3,(H2,29,33)/t19-,20-,21-/m1/s1
• InChIKey: NVFWFFYSOKFMLC-NJDAHSKKSA-N
• XLogP: 2.15
• TPSA: 116.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.62
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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)-5-methyl-4-[2-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?

The IUPAC name of 2-[6-amino-5-[(5R)-5-methyl-4-[2-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol (CID 170628470) is 2-[6-amino-5-[(5R)-5-methyl-4-[2-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol.

What is the SMILES notation for 2-[6-amino-5-[(5R)-5-methyl-4-[2-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?

The canonical SMILES for 2-[6-amino-5-[(5R)-5-methyl-4-[2-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol is C[C@@H]1CCN(c2cc(-c3ccccc3O)nnc2N)CCN1c1ccnc(C#CCN2C[C@H]3C[C@@H]2CO3)n1.

What is the InChIKey of 2-[6-amino-5-[(5R)-5-methyl-4-[2-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?

The InChIKey is NVFWFFYSOKFMLC-NJDAHSKKSA-N. The full InChI is InChI=1S/C28H32N8O2/c1-19-9-12-34(24-16-23(32-33-28(24)29)22-5-2-3-6-25(22)37)13-14-36(19)27-8-10-30-26(31-27)7-4-11-35-17-21-15-20(35)18-38-21/h2-3,5-6,8,10,16,19-21,37H,9,11-15,17-18H2,1H3,(H2,29,33)/t19-,20-,21-/m1/s1.

What are the key properties of 2-[6-amino-5-[(5R)-5-methyl-4-[2-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol?

2-[6-amino-5-[(5R)-5-methyl-4-[2-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol has a molecular weight of 512.62 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-amino-5-[(5R)-5-methyl-4-[2-[3-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]prop-1-ynyl]pyrimidin-4-yl]-1,4-diazepan-1-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 170628470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).