tert-butyl 8-(6-bromo-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate

C25H29BrN6O2 — CID 167233385

About tert-butyl 8-(6-bromo-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate

tert-butyl 8-(6-bromo-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate (PubChem CID 167233385) has the molecular formula C25H29BrN6O2 and a molecular weight of 525.45 g/mol. Its IUPAC name is tert-butyl 8-(6-bromo-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 8-(6-bromo-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate
• PubChem CID: 167233385
• Molecular Formula: C25H29BrN6O2
• Molecular Weight: 525.45 g/mol
• Exact Mass: 524.15
• IUPAC Name: tert-butyl 8-(6-bromo-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC2(CCN(c3nc(-c4ccncc4)nc4cnc(Br)cc34)CC2)C1
• InChI: InChI=1S/C25H29BrN6O2/c1-24(2,3)34-23(33)32-13-8-25(16-32)6-11-31(12-7-25)22-18-14-20(26)28-15-19(18)29-21(30-22)17-4-9-27-10-5-17/h4-5,9-10,14-15H,6-8,11-13,16H2,1-3H3
• InChIKey: PPYXXJZPWCVAEO-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 84.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.45
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-(6-bromo-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate?

The IUPAC name of tert-butyl 8-(6-bromo-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate (CID 167233385) is tert-butyl 8-(6-bromo-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate.

What is the SMILES notation for tert-butyl 8-(6-bromo-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate?

The canonical SMILES for tert-butyl 8-(6-bromo-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate is CC(C)(C)OC(=O)N1CCC2(CCN(c3nc(-c4ccncc4)nc4cnc(Br)cc34)CC2)C1.

What is the InChIKey of tert-butyl 8-(6-bromo-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate?

The InChIKey is PPYXXJZPWCVAEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29BrN6O2/c1-24(2,3)34-23(33)32-13-8-25(16-32)6-11-31(12-7-25)22-18-14-20(26)28-15-19(18)29-21(30-22)17-4-9-27-10-5-17/h4-5,9-10,14-15H,6-8,11-13,16H2,1-3H3.

What are the key properties of tert-butyl 8-(6-bromo-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate?

tert-butyl 8-(6-bromo-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate has a molecular weight of 525.45 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-(6-bromo-2-pyridin-4-ylpyrido[3,4-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-2-carboxylate is sourced from PubChem (CID 167233385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).