2-[6-amino-5-[8-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]pyridazin-3-yl]phenol

C28H29N9O — CID 170628411

About 2-[6-amino-5-[8-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]pyridazin-3-yl]phenol

2-[6-amino-5-[8-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]pyridazin-3-yl]phenol (PubChem CID 170628411) has the molecular formula C28H29N9O and a molecular weight of 507.60 g/mol. Its IUPAC name is 2-[6-amino-5-[8-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]pyridazin-3-yl]phenol.

Molecular Properties

• Compound Name: 2-[6-amino-5-[8-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]pyridazin-3-yl]phenol
• PubChem CID: 170628411
• Molecular Formula: C28H29N9O
• Molecular Weight: 507.60 g/mol
• Exact Mass: 507.25
• IUPAC Name: 2-[6-amino-5-[8-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]pyridazin-3-yl]phenol
• SMILES: Nc1nnc(-c2ccccc2O)cc1N1CCC2(CCN(c3ccnc(C#CCn4ccnc4)n3)CC2)C1
• InChI: InChI=1S/C28H29N9O/c29-27-23(18-22(33-34-27)21-4-1-2-5-24(21)38)37-16-10-28(19-37)8-14-36(15-9-28)26-7-11-31-25(32-26)6-3-13-35-17-12-30-20-35/h1-2,4-5,7,11-12,17-18,20,38H,8-10,13-16,19H2,(H2,29,34)
• InChIKey: KAAULRFKGZBRMD-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 122.11 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	507.60
LogP ≤ 5	2.97
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-[8-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]pyridazin-3-yl]phenol?

The IUPAC name of 2-[6-amino-5-[8-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]pyridazin-3-yl]phenol (CID 170628411) is 2-[6-amino-5-[8-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]pyridazin-3-yl]phenol.

What is the SMILES notation for 2-[6-amino-5-[8-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]pyridazin-3-yl]phenol?

The canonical SMILES for 2-[6-amino-5-[8-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]pyridazin-3-yl]phenol is Nc1nnc(-c2ccccc2O)cc1N1CCC2(CCN(c3ccnc(C#CCn4ccnc4)n3)CC2)C1.

What is the InChIKey of 2-[6-amino-5-[8-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]pyridazin-3-yl]phenol?

The InChIKey is KAAULRFKGZBRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N9O/c29-27-23(18-22(33-34-27)21-4-1-2-5-24(21)38)37-16-10-28(19-37)8-14-36(15-9-28)26-7-11-31-25(32-26)6-3-13-35-17-12-30-20-35/h1-2,4-5,7,11-12,17-18,20,38H,8-10,13-16,19H2,(H2,29,34).

What are the key properties of 2-[6-amino-5-[8-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]pyridazin-3-yl]phenol?

2-[6-amino-5-[8-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]pyridazin-3-yl]phenol has a molecular weight of 507.60 g/mol, XLogP of 2.97, 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-[8-[2-(3-imidazol-1-ylprop-1-ynyl)pyrimidin-4-yl]-2,8-diazaspiro[4.5]decan-2-yl]pyridazin-3-yl]phenol is sourced from PubChem (CID 170628411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).