2-[2-(2-aminoethylcarbamoyloxy)ethyl-[2-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]oxyethyl]amino]ethyl 4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylate

C53H61Br2F2N11O10 — CID 123413195

About 2-[2-(2-aminoethylcarbamoyloxy)ethyl-[2-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]oxyethyl]amino]ethyl 4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylate

2-[2-(2-aminoethylcarbamoyloxy)ethyl-[2-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]oxyethyl]amino]ethyl 4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 123413195) has the molecular formula C53H61Br2F2N11O10 and a molecular weight of 1209.94 g/mol. Its IUPAC name is 2-[2-(2-aminoethylcarbamoyloxy)ethyl-[2-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]oxyethyl]amino]ethyl 4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 2-[2-(2-aminoethylcarbamoyloxy)ethyl-[2-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]oxyethyl]amino]ethyl 4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylate
• PubChem CID: 123413195
• Molecular Formula: C53H61Br2F2N11O10
• Molecular Weight: 1209.94 g/mol
• Exact Mass: 1207.29
• IUPAC Name: 2-[2-(2-aminoethylcarbamoyloxy)ethyl-[2-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]oxyethyl]amino]ethyl 4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylate
• SMILES: COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C(=O)OCCN(CCOC(=O)NCCN)CCOC(=O)N2CCC(COc3cc4ncnc(Nc5ccc(Br)cc5F)c4cc3OC)CC2)CC1
• InChI: InChI=1S/C53H61Br2F2N11O10/c1-72-45-25-37-43(60-31-62-49(37)64-41-5-3-35(54)23-39(41)56)27-47(45)77-29-33-7-13-67(14-8-33)52(70)75-21-18-66(17-20-74-51(69)59-12-11-58)19-22-76-53(71)68-15-9-34(10-16-68)30-78-48-28-44-38(26-46(48)73-2)50(63-32-61-44)65-42-6-4-36(55)24-40(42)57/h3-6,23-28,31-34H,7-22,29-30,58H2,1-2H3,(H,59,69)(H,60,62,64)(H,61,63,65)
• InChIKey: SZUGDHAOVPBFRH-UHFFFAOYSA-N
• XLogP: 9.02
• TPSA: 239.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 23
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1209.94
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminoethylcarbamoyloxy)ethyl-[2-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]oxyethyl]amino]ethyl 4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylate?

The IUPAC name of 2-[2-(2-aminoethylcarbamoyloxy)ethyl-[2-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]oxyethyl]amino]ethyl 4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylate (CID 123413195) is 2-[2-(2-aminoethylcarbamoyloxy)ethyl-[2-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]oxyethyl]amino]ethyl 4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylate.

What is the SMILES notation for 2-[2-(2-aminoethylcarbamoyloxy)ethyl-[2-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]oxyethyl]amino]ethyl 4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylate?

The canonical SMILES for 2-[2-(2-aminoethylcarbamoyloxy)ethyl-[2-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]oxyethyl]amino]ethyl 4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylate is COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C(=O)OCCN(CCOC(=O)NCCN)CCOC(=O)N2CCC(COc3cc4ncnc(Nc5ccc(Br)cc5F)c4cc3OC)CC2)CC1.

What is the InChIKey of 2-[2-(2-aminoethylcarbamoyloxy)ethyl-[2-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]oxyethyl]amino]ethyl 4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylate?

The InChIKey is SZUGDHAOVPBFRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H61Br2F2N11O10/c1-72-45-25-37-43(60-31-62-49(37)64-41-5-3-35(54)23-39(41)56)27-47(45)77-29-33-7-13-67(14-8-33)52(70)75-21-18-66(17-20-74-51(69)59-12-11-58)19-22-76-53(71)68-15-9-34(10-16-68)30-78-48-28-44-38(26-46(48)73-2)50(63-32-61-44)65-42-6-4-36(55)24-40(42)57/h3-6,23-28,31-34H,7-22,29-30,58H2,1-2H3,(H,59,69)(H,60,62,64)(H,61,63,65).

What are the key properties of 2-[2-(2-aminoethylcarbamoyloxy)ethyl-[2-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]oxyethyl]amino]ethyl 4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylate?

2-[2-(2-aminoethylcarbamoyloxy)ethyl-[2-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]oxyethyl]amino]ethyl 4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 1209.94 g/mol, XLogP of 9.02, 23 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2-aminoethylcarbamoyloxy)ethyl-[2-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]oxyethyl]amino]ethyl 4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 123413195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).