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-(hydroxymethyl)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate

C53H61Br2F2N11O10 — CID 126681199

IUPAC2-[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-(hydroxymethyl)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate
SMILESCOc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C(=O)OCCN(CCOC(=O)NCCN)CCOC(=O)N2CCC(COc3cc4ncnc(Nc5ccc(Br)cc5F)c4cc3CO)CC2)CC1
InChIInChI=1S/C53H61Br2F2N11O10/c1-73-47-25-39-45(61-32-63-50(39)65-43-5-3-37(55)24-41(43)57)27-48(47)78-30-34-8-14-68(15-9-34)53(72)76-21-18-66(16-19-74-51(70)59-11-10-58)17-20-75-52(71)67-12-6-33(7-13-67)29-77-46-26-44-38(22-35(46)28-69)49(62-31-60-44)64-42-4-2-36(54)23-40(42)56/h2-5,22-27,31-34,69H,6-21,28-30,58H2,1H3,(H,59,70)(H,60,62,64)(H,61,63,65)
InChIKeyAOFHWIPLINRTQG-UHFFFAOYSA-N
MW1209.94 g/mol
LogP8.51
Rot. Bonds23

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-(hydroxymethyl)quinazolin-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-(hydroxymethyl)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 126681199) 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-(hydroxymethyl)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-[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-(hydroxymethyl)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID126681199
Molecular FormulaC53H61Br2F2N11O10
Molecular Weight1209.94 g/mol
Exact Mass1207.29
IUPAC Name2-[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-(hydroxymethyl)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate
SMILESCOc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CCN(C(=O)OCCN(CCOC(=O)NCCN)CCOC(=O)N2CCC(COc3cc4ncnc(Nc5ccc(Br)cc5F)c4cc3CO)CC2)CC1
InChIInChI=1S/C53H61Br2F2N11O10/c1-73-47-25-39-45(61-32-63-50(39)65-43-5-3-37(55)24-41(43)57)27-48(47)78-30-34-8-14-68(15-9-34)53(72)76-21-18-66(16-19-74-51(70)59-11-10-58)17-20-75-52(71)67-12-6-33(7-13-67)29-77-46-26-44-38(22-35(46)28-69)49(62-31-60-44)64-42-4-2-36(54)23-40(42)56/h2-5,22-27,31-34,69H,6-21,28-30,58H2,1H3,(H,59,70)(H,60,62,64)(H,61,63,65)
InChIKeyAOFHWIPLINRTQG-UHFFFAOYSA-N
XLogP8.51
TPSA250.21 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds23
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001209.94
LogP ≤ 58.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 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-(hydroxymethyl)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate with MolForge

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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-(hydroxymethyl)quinazolin-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-(hydroxymethyl)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate (CID 126681199) 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-(hydroxymethyl)quinazolin-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-(hydroxymethyl)quinazolin-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-(hydroxymethyl)quinazolin-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)c4cc3CO)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-(hydroxymethyl)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is AOFHWIPLINRTQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H61Br2F2N11O10/c1-73-47-25-39-45(61-32-63-50(39)65-43-5-3-37(55)24-41(43)57)27-48(47)78-30-34-8-14-68(15-9-34)53(72)76-21-18-66(16-19-74-51(70)59-11-10-58)17-20-75-52(71)67-12-6-33(7-13-67)29-77-46-26-44-38(22-35(46)28-69)49(62-31-60-44)64-42-4-2-36(54)23-40(42)56/h2-5,22-27,31-34,69H,6-21,28-30,58H2,1H3,(H,59,70)(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-(hydroxymethyl)quinazolin-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-(hydroxymethyl)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 1209.94 g/mol, XLogP of 8.51, 23 rotatable bonds, 5 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-(hydroxymethyl)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 126681199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).