tert-butyl N-[3-[4-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,5-diazocan-1-yl]pyrimidin-2-yl]prop-2-ynyl]carbamate

C28H34N8O3 — CID 170628329

About tert-butyl N-[3-[4-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,5-diazocan-1-yl]pyrimidin-2-yl]prop-2-ynyl]carbamate

tert-butyl N-[3-[4-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,5-diazocan-1-yl]pyrimidin-2-yl]prop-2-ynyl]carbamate (PubChem CID 170628329) has the molecular formula C28H34N8O3 and a molecular weight of 530.63 g/mol. Its IUPAC name is tert-butyl N-[3-[4-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,5-diazocan-1-yl]pyrimidin-2-yl]prop-2-ynyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[4-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,5-diazocan-1-yl]pyrimidin-2-yl]prop-2-ynyl]carbamate
• PubChem CID: 170628329
• Molecular Formula: C28H34N8O3
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.28
• IUPAC Name: tert-butyl N-[3-[4-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,5-diazocan-1-yl]pyrimidin-2-yl]prop-2-ynyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCC#Cc1nccc(N2CCCN(c3cc(-c4ccccc4O)nnc3N)CCC2)n1
• InChI: InChI=1S/C28H34N8O3/c1-28(2,3)39-27(38)31-13-6-11-24-30-14-12-25(32-24)36-17-7-15-35(16-8-18-36)22-19-21(33-34-26(22)29)20-9-4-5-10-23(20)37/h4-5,9-10,12,14,19,37H,7-8,13,15-18H2,1-3H3,(H2,29,34)(H,31,38)
• InChIKey: VIEQLONCAYEANH-UHFFFAOYSA-N
• XLogP: 3.20
• TPSA: 142.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	3.20
H-Bond Donors ≤ 5	3
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 N-[3-[4-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,5-diazocan-1-yl]pyrimidin-2-yl]prop-2-ynyl]carbamate?

The IUPAC name of tert-butyl N-[3-[4-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,5-diazocan-1-yl]pyrimidin-2-yl]prop-2-ynyl]carbamate (CID 170628329) is tert-butyl N-[3-[4-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,5-diazocan-1-yl]pyrimidin-2-yl]prop-2-ynyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[4-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,5-diazocan-1-yl]pyrimidin-2-yl]prop-2-ynyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[4-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,5-diazocan-1-yl]pyrimidin-2-yl]prop-2-ynyl]carbamate is CC(C)(C)OC(=O)NCC#Cc1nccc(N2CCCN(c3cc(-c4ccccc4O)nnc3N)CCC2)n1.

What is the InChIKey of tert-butyl N-[3-[4-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,5-diazocan-1-yl]pyrimidin-2-yl]prop-2-ynyl]carbamate?

The InChIKey is VIEQLONCAYEANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O3/c1-28(2,3)39-27(38)31-13-6-11-24-30-14-12-25(32-24)36-17-7-15-35(16-8-18-36)22-19-21(33-34-26(22)29)20-9-4-5-10-23(20)37/h4-5,9-10,12,14,19,37H,7-8,13,15-18H2,1-3H3,(H2,29,34)(H,31,38).

What are the key properties of tert-butyl N-[3-[4-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,5-diazocan-1-yl]pyrimidin-2-yl]prop-2-ynyl]carbamate?

tert-butyl N-[3-[4-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,5-diazocan-1-yl]pyrimidin-2-yl]prop-2-ynyl]carbamate has a molecular weight of 530.63 g/mol, XLogP of 3.20, 4 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[4-[5-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1,5-diazocan-1-yl]pyrimidin-2-yl]prop-2-ynyl]carbamate is sourced from PubChem (CID 170628329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).