tert-butyl 3-[6-bromo-2-[3-(1,2,4-triazol-1-ylmethyl)anilino]quinazolin-7-yl]oxypyrrolidine-1-carboxylate

C26H28BrN7O3 — CID 59325273

About tert-butyl 3-[6-bromo-2-[3-(1,2,4-triazol-1-ylmethyl)anilino]quinazolin-7-yl]oxypyrrolidine-1-carboxylate

tert-butyl 3-[6-bromo-2-[3-(1,2,4-triazol-1-ylmethyl)anilino]quinazolin-7-yl]oxypyrrolidine-1-carboxylate (PubChem CID 59325273) has the molecular formula C26H28BrN7O3 and a molecular weight of 566.46 g/mol. Its IUPAC name is tert-butyl 3-[6-bromo-2-[3-(1,2,4-triazol-1-ylmethyl)anilino]quinazolin-7-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[6-bromo-2-[3-(1,2,4-triazol-1-ylmethyl)anilino]quinazolin-7-yl]oxypyrrolidine-1-carboxylate
• PubChem CID: 59325273
• Molecular Formula: C26H28BrN7O3
• Molecular Weight: 566.46 g/mol
• Exact Mass: 565.14
• IUPAC Name: tert-butyl 3-[6-bromo-2-[3-(1,2,4-triazol-1-ylmethyl)anilino]quinazolin-7-yl]oxypyrrolidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(Oc2cc3nc(Nc4cccc(Cn5cncn5)c4)ncc3cc2Br)C1
• InChI: InChI=1S/C26H28BrN7O3/c1-26(2,3)37-25(35)33-8-7-20(14-33)36-23-11-22-18(10-21(23)27)12-29-24(32-22)31-19-6-4-5-17(9-19)13-34-16-28-15-30-34/h4-6,9-12,15-16,20H,7-8,13-14H2,1-3H3,(H,29,31,32)
• InChIKey: OETCJZGIHYHQMY-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 107.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.46
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[6-bromo-2-[3-(1,2,4-triazol-1-ylmethyl)anilino]quinazolin-7-yl]oxypyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl 3-[6-bromo-2-[3-(1,2,4-triazol-1-ylmethyl)anilino]quinazolin-7-yl]oxypyrrolidine-1-carboxylate (CID 59325273) is tert-butyl 3-[6-bromo-2-[3-(1,2,4-triazol-1-ylmethyl)anilino]quinazolin-7-yl]oxypyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl 3-[6-bromo-2-[3-(1,2,4-triazol-1-ylmethyl)anilino]quinazolin-7-yl]oxypyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl 3-[6-bromo-2-[3-(1,2,4-triazol-1-ylmethyl)anilino]quinazolin-7-yl]oxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cc3nc(Nc4cccc(Cn5cncn5)c4)ncc3cc2Br)C1.

What is the InChIKey of tert-butyl 3-[6-bromo-2-[3-(1,2,4-triazol-1-ylmethyl)anilino]quinazolin-7-yl]oxypyrrolidine-1-carboxylate?

The InChIKey is OETCJZGIHYHQMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN7O3/c1-26(2,3)37-25(35)33-8-7-20(14-33)36-23-11-22-18(10-21(23)27)12-29-24(32-22)31-19-6-4-5-17(9-19)13-34-16-28-15-30-34/h4-6,9-12,15-16,20H,7-8,13-14H2,1-3H3,(H,29,31,32).

What are the key properties of tert-butyl 3-[6-bromo-2-[3-(1,2,4-triazol-1-ylmethyl)anilino]quinazolin-7-yl]oxypyrrolidine-1-carboxylate?

tert-butyl 3-[6-bromo-2-[3-(1,2,4-triazol-1-ylmethyl)anilino]quinazolin-7-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 566.46 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[6-bromo-2-[3-(1,2,4-triazol-1-ylmethyl)anilino]quinazolin-7-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 59325273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).