tert-butyl 3-[2-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]ethynyl]azetidine-1-carboxylate

C29H34N8O3 — CID 170628404

About tert-butyl 3-[2-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]ethynyl]azetidine-1-carboxylate

tert-butyl 3-[2-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]ethynyl]azetidine-1-carboxylate (PubChem CID 170628404) has the molecular formula C29H34N8O3 and a molecular weight of 542.64 g/mol. Its IUPAC name is tert-butyl 3-[2-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]ethynyl]azetidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]ethynyl]azetidine-1-carboxylate
• PubChem CID: 170628404
• Molecular Formula: C29H34N8O3
• Molecular Weight: 542.64 g/mol
• Exact Mass: 542.28
• IUPAC Name: tert-butyl 3-[2-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]ethynyl]azetidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CC(C#Cc2nccc(N3CCCN(c4cc(-c5ccccc5O)nnc4N)CC3)n2)C1
• InChI: InChI=1S/C29H34N8O3/c1-29(2,3)40-28(39)37-18-20(19-37)9-10-25-31-12-11-26(32-25)36-14-6-13-35(15-16-36)23-17-22(33-34-27(23)30)21-7-4-5-8-24(21)38/h4-5,7-8,11-12,17,20,38H,6,13-16,18-19H2,1-3H3,(H2,30,34)
• InChIKey: VQCHMFHORQHCQW-UHFFFAOYSA-N
• XLogP: 3.16
• TPSA: 133.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.64
LogP ≤ 5	3.16
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 tert-butyl 3-[2-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]ethynyl]azetidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[2-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]ethynyl]azetidine-1-carboxylate (CID 170628404) is tert-butyl 3-[2-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]ethynyl]azetidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[2-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]ethynyl]azetidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[2-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]ethynyl]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(C#Cc2nccc(N3CCCN(c4cc(-c5ccccc5O)nnc4N)CC3)n2)C1.

What is the InChIKey of tert-butyl 3-[2-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]ethynyl]azetidine-1-carboxylate?

The InChIKey is VQCHMFHORQHCQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N8O3/c1-29(2,3)40-28(39)37-18-20(19-37)9-10-25-31-12-11-26(32-25)36-14-6-13-35(15-16-36)23-17-22(33-34-27(23)30)21-7-4-5-8-24(21)38/h4-5,7-8,11-12,17,20,38H,6,13-16,18-19H2,1-3H3,(H2,30,34).

What are the key properties of tert-butyl 3-[2-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]ethynyl]azetidine-1-carboxylate?

tert-butyl 3-[2-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]ethynyl]azetidine-1-carboxylate has a molecular weight of 542.64 g/mol, XLogP of 3.16, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-[4-[4-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,4-diazepan-1-yl]pyrimidin-2-yl]ethynyl]azetidine-1-carboxylate is sourced from PubChem (CID 170628404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).