2-[6-amino-5-[(1S,5R)-8-[2-[3-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]prop-1-ynyl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol

C28H31FN8O — CID 170627610

About 2-[6-amino-5-[(1S,5R)-8-[2-[3-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]prop-1-ynyl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol

2-[6-amino-5-[(1S,5R)-8-[2-[3-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]prop-1-ynyl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol (PubChem CID 170627610) has the molecular formula C28H31FN8O and a molecular weight of 514.61 g/mol. Its IUPAC name is 2-[6-amino-5-[(1S,5R)-8-[2-[3-[(3S)-3-fluoro-3-methylpyrrolidin-1-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-[(1S,5R)-8-[2-[3-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]prop-1-ynyl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
• PubChem CID: 170627610
• Molecular Formula: C28H31FN8O
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.26
• IUPAC Name: 2-[6-amino-5-[(1S,5R)-8-[2-[3-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]prop-1-ynyl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol
• SMILES: C[C@]1(F)CCN(CC#Cc2nccc(N3[C@@H]4CC[C@H]3CN(c3cc(-c5ccccc5O)nnc3N)C4)n2)C1
• InChI: InChI=1S/C28H31FN8O/c1-28(29)11-14-35(18-28)13-4-7-25-31-12-10-26(32-25)37-19-8-9-20(37)17-36(16-19)23-15-22(33-34-27(23)30)21-5-2-3-6-24(21)38/h2-3,5-6,10,12,15,19-20,38H,8-9,11,13-14,16-18H2,1H3,(H2,30,34)/t19-,20+,28-/m0/s1
• InChIKey: DRCKPJOJHCMCKM-BCDQWZCSSA-N
• XLogP: 2.86
• TPSA: 107.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	2.86
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-[(1S,5R)-8-[2-[3-[(3S)-3-fluoro-3-methylpyrrolidin-1-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-[(1S,5R)-8-[2-[3-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]prop-1-ynyl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol (CID 170627610) is 2-[6-amino-5-[(1S,5R)-8-[2-[3-[(3S)-3-fluoro-3-methylpyrrolidin-1-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-[(1S,5R)-8-[2-[3-[(3S)-3-fluoro-3-methylpyrrolidin-1-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-[(1S,5R)-8-[2-[3-[(3S)-3-fluoro-3-methylpyrrolidin-1-yl]prop-1-ynyl]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyridazin-3-yl]phenol is C[C@]1(F)CCN(CC#Cc2nccc(N3[C@@H]4CC[C@H]3CN(c3cc(-c5ccccc5O)nnc3N)C4)n2)C1.

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

The InChIKey is DRCKPJOJHCMCKM-BCDQWZCSSA-N. The full InChI is InChI=1S/C28H31FN8O/c1-28(29)11-14-35(18-28)13-4-7-25-31-12-10-26(32-25)37-19-8-9-20(37)17-36(16-19)23-15-22(33-34-27(23)30)21-5-2-3-6-24(21)38/h2-3,5-6,10,12,15,19-20,38H,8-9,11,13-14,16-18H2,1H3,(H2,30,34)/t19-,20+,28-/m0/s1.

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

2-[6-amino-5-[(1S,5R)-8-[2-[3-[(3S)-3-fluoro-3-methylpyrrolidin-1-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 514.61 g/mol, XLogP of 2.86, 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-[(1S,5R)-8-[2-[3-[(3S)-3-fluoro-3-methylpyrrolidin-1-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 170627610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).