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

C53H61Br2F2N11O10 — CID 126681200

IUPAC2-[2-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]oxyethyl-[2-[2-(deuterioamino)ethylcarbamoyloxy]ethyl]amino]ethyl 4-[[4-(4-bromo-2-fluoroanilino)-6-(hydroxymethyl)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate
SMILES[2H]NCCNC(=O)OCCN(CCOC(=O)N1CCC(COc2cc3ncnc(Nc4ccc(Br)cc4F)c3cc2CO)CC1)CCOC(=O)N1CCC(COc2cc3ncnc(Nc4ccc(Br)cc4F)c3cc2OC)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)/i/hD
InChIKeyAOFHWIPLINRTQG-DYCDLGHISA-N
MW1210.95 g/mol
LogP8.51
Rot. Bonds24

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

2-[2-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]oxyethyl-[2-[2-(deuterioamino)ethylcarbamoyloxy]ethyl]amino]ethyl 4-[[4-(4-bromo-2-fluoroanilino)-6-(hydroxymethyl)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 126681200) has the molecular formula C53H61Br2F2N11O10 and a molecular weight of 1210.95 g/mol. Its IUPAC name is 2-[2-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]oxyethyl-[2-[2-(deuterioamino)ethylcarbamoyloxy]ethyl]amino]ethyl 4-[[4-(4-bromo-2-fluoroanilino)-6-(hydroxymethyl)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Name2-[2-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]oxyethyl-[2-[2-(deuterioamino)ethylcarbamoyloxy]ethyl]amino]ethyl 4-[[4-(4-bromo-2-fluoroanilino)-6-(hydroxymethyl)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID126681200
Molecular FormulaC53H61Br2F2N11O10
Molecular Weight1210.95 g/mol
Exact Mass1208.30
IUPAC Name2-[2-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]oxyethyl-[2-[2-(deuterioamino)ethylcarbamoyloxy]ethyl]amino]ethyl 4-[[4-(4-bromo-2-fluoroanilino)-6-(hydroxymethyl)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate
SMILES[2H]NCCNC(=O)OCCN(CCOC(=O)N1CCC(COc2cc3ncnc(Nc4ccc(Br)cc4F)c3cc2CO)CC1)CCOC(=O)N1CCC(COc2cc3ncnc(Nc4ccc(Br)cc4F)c3cc2OC)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)/i/hD
InChIKeyAOFHWIPLINRTQG-DYCDLGHISA-N
XLogP8.51
TPSA250.21 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds24
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001210.95
LogP ≤ 58.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 2-[2-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]oxyethyl-[2-[2-(deuterioamino)ethylcarbamoyloxy]ethyl]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-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]oxyethyl-[2-[2-(deuterioamino)ethylcarbamoyloxy]ethyl]amino]ethyl 4-[[4-(4-bromo-2-fluoroanilino)-6-(hydroxymethyl)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate?
The IUPAC name of 2-[2-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]oxyethyl-[2-[2-(deuterioamino)ethylcarbamoyloxy]ethyl]amino]ethyl 4-[[4-(4-bromo-2-fluoroanilino)-6-(hydroxymethyl)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate (CID 126681200) is 2-[2-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]oxyethyl-[2-[2-(deuterioamino)ethylcarbamoyloxy]ethyl]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-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]oxyethyl-[2-[2-(deuterioamino)ethylcarbamoyloxy]ethyl]amino]ethyl 4-[[4-(4-bromo-2-fluoroanilino)-6-(hydroxymethyl)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate?
The canonical SMILES for 2-[2-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]oxyethyl-[2-[2-(deuterioamino)ethylcarbamoyloxy]ethyl]amino]ethyl 4-[[4-(4-bromo-2-fluoroanilino)-6-(hydroxymethyl)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate is [2H]NCCNC(=O)OCCN(CCOC(=O)N1CCC(COc2cc3ncnc(Nc4ccc(Br)cc4F)c3cc2CO)CC1)CCOC(=O)N1CCC(COc2cc3ncnc(Nc4ccc(Br)cc4F)c3cc2OC)CC1.
What is the InChIKey of 2-[2-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]oxyethyl-[2-[2-(deuterioamino)ethylcarbamoyloxy]ethyl]amino]ethyl 4-[[4-(4-bromo-2-fluoroanilino)-6-(hydroxymethyl)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is AOFHWIPLINRTQG-DYCDLGHISA-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)/i/hD.
What are the key properties of 2-[2-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]oxyethyl-[2-[2-(deuterioamino)ethylcarbamoyloxy]ethyl]amino]ethyl 4-[[4-(4-bromo-2-fluoroanilino)-6-(hydroxymethyl)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate?
2-[2-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]oxyethyl-[2-[2-(deuterioamino)ethylcarbamoyloxy]ethyl]amino]ethyl 4-[[4-(4-bromo-2-fluoroanilino)-6-(hydroxymethyl)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 1210.95 g/mol, XLogP of 8.51, 24 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]oxyethyl-[2-[2-(deuterioamino)ethylcarbamoyloxy]ethyl]amino]ethyl 4-[[4-(4-bromo-2-fluoroanilino)-6-(hydroxymethyl)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 126681200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).