2-[bis[2-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]oxyethyl]amino]ethyl 4-[[4-(2-fluoro-4-methylanilino)-6-(hydroxymethyl)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate

C73H78Br2F3N13O12 — CID 126681201

About 2-[bis[2-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]oxyethyl]amino]ethyl 4-[[4-(2-fluoro-4-methylanilino)-6-(hydroxymethyl)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate

2-[bis[2-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]oxyethyl]amino]ethyl 4-[[4-(2-fluoro-4-methylanilino)-6-(hydroxymethyl)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 126681201) has the molecular formula C73H78Br2F3N13O12 and a molecular weight of 1546.31 g/mol. Its IUPAC name is 2-[bis[2-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]oxyethyl]amino]ethyl 4-[[4-(2-fluoro-4-methylanilino)-6-(hydroxymethyl)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 2-[bis[2-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]oxyethyl]amino]ethyl 4-[[4-(2-fluoro-4-methylanilino)-6-(hydroxymethyl)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate
• PubChem CID: 126681201
• Molecular Formula: C73H78Br2F3N13O12
• Molecular Weight: 1546.31 g/mol
• Exact Mass: 1543.42
• IUPAC Name: 2-[bis[2-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]oxyethyl]amino]ethyl 4-[[4-(2-fluoro-4-methylanilino)-6-(hydroxymethyl)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate
• SMILES: COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C(=O)OCCN(CCOC(=O)N2CCC(COc3cc4ncnc(Nc5ccc(C)cc5F)c4cc3CO)CC2)CCOC(=O)N2CCC(COc3cc4ncnc(Nc5ccc(Br)cc5F)c4cc3OC)CC2)CC1
• InChI: InChI=1S/C73H78Br2F3N13O12/c1-44-4-7-57(54(76)28-44)85-68-51-29-48(37-92)63(34-60(51)79-41-82-68)101-38-45-10-16-89(17-11-45)71(93)98-25-22-88(23-26-99-72(94)90-18-12-46(13-19-90)39-102-66-35-61-52(32-64(66)96-2)69(83-42-80-61)86-58-8-5-49(74)30-55(58)77)24-27-100-73(95)91-20-14-47(15-21-91)40-103-67-36-62-53(33-65(67)97-3)70(84-43-81-62)87-59-9-6-50(75)31-56(59)78/h4-9,28-36,41-43,45-47,92H,10-27,37-40H2,1-3H3,(H,79,82,85)(H,80,83,86)(H,81,84,87)
• InChIKey: XGDCIXLTHDWEBY-UHFFFAOYSA-N
• XLogP: 13.89
• TPSA: 271.67 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 22
• Rotatable Bonds: 27
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1546.31
LogP ≤ 5	13.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[bis[2-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]oxyethyl]amino]ethyl 4-[[4-(2-fluoro-4-methylanilino)-6-(hydroxymethyl)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate (CID 126681201) is 2-[bis[2-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]oxyethyl]amino]ethyl 4-[[4-(2-fluoro-4-methylanilino)-6-(hydroxymethyl)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate.

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

The canonical SMILES for 2-[bis[2-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]oxyethyl]amino]ethyl 4-[[4-(2-fluoro-4-methylanilino)-6-(hydroxymethyl)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate is COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C(=O)OCCN(CCOC(=O)N2CCC(COc3cc4ncnc(Nc5ccc(C)cc5F)c4cc3CO)CC2)CCOC(=O)N2CCC(COc3cc4ncnc(Nc5ccc(Br)cc5F)c4cc3OC)CC2)CC1.

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

The InChIKey is XGDCIXLTHDWEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H78Br2F3N13O12/c1-44-4-7-57(54(76)28-44)85-68-51-29-48(37-92)63(34-60(51)79-41-82-68)101-38-45-10-16-89(17-11-45)71(93)98-25-22-88(23-26-99-72(94)90-18-12-46(13-19-90)39-102-66-35-61-52(32-64(66)96-2)69(83-42-80-61)86-58-8-5-49(74)30-55(58)77)24-27-100-73(95)91-20-14-47(15-21-91)40-103-67-36-62-53(33-65(67)97-3)70(84-43-81-62)87-59-9-6-50(75)31-56(59)78/h4-9,28-36,41-43,45-47,92H,10-27,37-40H2,1-3H3,(H,79,82,85)(H,80,83,86)(H,81,84,87).

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

2-[bis[2-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]oxyethyl]amino]ethyl 4-[[4-(2-fluoro-4-methylanilino)-6-(hydroxymethyl)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 1546.31 g/mol, XLogP of 13.89, 27 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[bis[2-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]oxyethyl]amino]ethyl 4-[[4-(2-fluoro-4-methylanilino)-6-(hydroxymethyl)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 126681201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).