2-[2-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]oxyethyl-[2-(3-deuteriopropylcarbamoyloxy)ethyl]amino]ethyl 4-[[4-(4-bromo-2-fluoroanilino)-6-(hydroxymethyl)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate

C54H62Br2F2N10O10 — CID 126681198

IUPAC2-[2-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]oxyethyl-[2-(3-deuteriopropylcarbamoyloxy)ethyl]amino]ethyl 4-[[4-(4-bromo-2-fluoroanilino)-6-(hydroxymethyl)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate
SMILES[2H]CCCNC(=O)OCCN(CCOC(=O)N1CCC(COc2cc3ncnc(Nc4ccc(Br)cc4F)c3cc2CO)CC1)CCOC(=O)N1CCC(COc2cc3ncnc(Nc4ccc(Br)cc4F)c3cc2OC)CC1
InChIInChI=1S/C54H62Br2F2N10O10/c1-3-12-59-52(70)74-20-17-66(18-21-75-53(71)67-13-8-34(9-14-67)30-77-47-27-45-39(23-36(47)29-69)50(62-32-60-45)64-43-6-4-37(55)24-41(43)57)19-22-76-54(72)68-15-10-35(11-16-68)31-78-49-28-46-40(26-48(49)73-2)51(63-33-61-46)65-44-7-5-38(56)25-42(44)58/h4-7,23-28,32-35,69H,3,8-22,29-31H2,1-2H3,(H,59,70)(H,60,62,64)(H,61,63,65)/i1D
InChIKeySYGMMLNIJRATQV-MICDWDOJSA-N
MW1209.96 g/mol
LogP9.96
Rot. Bonds24

About 2-[2-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]oxyethyl-[2-(3-deuteriopropylcarbamoyloxy)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-(3-deuteriopropylcarbamoyloxy)ethyl]amino]ethyl 4-[[4-(4-bromo-2-fluoroanilino)-6-(hydroxymethyl)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate (PubChem CID 126681198) has the molecular formula C54H62Br2F2N10O10 and a molecular weight of 1209.96 g/mol. Its IUPAC name is 2-[2-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]oxyethyl-[2-(3-deuteriopropylcarbamoyloxy)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-(3-deuteriopropylcarbamoyloxy)ethyl]amino]ethyl 4-[[4-(4-bromo-2-fluoroanilino)-6-(hydroxymethyl)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate
PubChem CID126681198
Molecular FormulaC54H62Br2F2N10O10
Molecular Weight1209.96 g/mol
Exact Mass1207.30
IUPAC Name2-[2-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]oxyethyl-[2-(3-deuteriopropylcarbamoyloxy)ethyl]amino]ethyl 4-[[4-(4-bromo-2-fluoroanilino)-6-(hydroxymethyl)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate
SMILES[2H]CCCNC(=O)OCCN(CCOC(=O)N1CCC(COc2cc3ncnc(Nc4ccc(Br)cc4F)c3cc2CO)CC1)CCOC(=O)N1CCC(COc2cc3ncnc(Nc4ccc(Br)cc4F)c3cc2OC)CC1
InChIInChI=1S/C54H62Br2F2N10O10/c1-3-12-59-52(70)74-20-17-66(18-21-75-53(71)67-13-8-34(9-14-67)30-77-47-27-45-39(23-36(47)29-69)50(62-32-60-45)64-43-6-4-37(55)24-41(43)57)19-22-76-54(72)68-15-10-35(11-16-68)31-78-49-28-46-40(26-48(49)73-2)51(63-33-61-46)65-44-7-5-38(56)25-42(44)58/h4-7,23-28,32-35,69H,3,8-22,29-31H2,1-2H3,(H,59,70)(H,60,62,64)(H,61,63,65)/i1D
InChIKeySYGMMLNIJRATQV-MICDWDOJSA-N
XLogP9.96
TPSA224.19 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds24
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001209.96
LogP ≤ 59.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

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-(3-deuteriopropylcarbamoyloxy)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-(3-deuteriopropylcarbamoyloxy)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-(3-deuteriopropylcarbamoyloxy)ethyl]amino]ethyl 4-[[4-(4-bromo-2-fluoroanilino)-6-(hydroxymethyl)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate (CID 126681198) is 2-[2-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]oxyethyl-[2-(3-deuteriopropylcarbamoyloxy)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-(3-deuteriopropylcarbamoyloxy)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-(3-deuteriopropylcarbamoyloxy)ethyl]amino]ethyl 4-[[4-(4-bromo-2-fluoroanilino)-6-(hydroxymethyl)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate is [2H]CCCNC(=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-(3-deuteriopropylcarbamoyloxy)ethyl]amino]ethyl 4-[[4-(4-bromo-2-fluoroanilino)-6-(hydroxymethyl)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate?
The InChIKey is SYGMMLNIJRATQV-MICDWDOJSA-N. The full InChI is InChI=1S/C54H62Br2F2N10O10/c1-3-12-59-52(70)74-20-17-66(18-21-75-53(71)67-13-8-34(9-14-67)30-77-47-27-45-39(23-36(47)29-69)50(62-32-60-45)64-43-6-4-37(55)24-41(43)57)19-22-76-54(72)68-15-10-35(11-16-68)31-78-49-28-46-40(26-48(49)73-2)51(63-33-61-46)65-44-7-5-38(56)25-42(44)58/h4-7,23-28,32-35,69H,3,8-22,29-31H2,1-2H3,(H,59,70)(H,60,62,64)(H,61,63,65)/i1D.
What are the key properties of 2-[2-[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carbonyl]oxyethyl-[2-(3-deuteriopropylcarbamoyloxy)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-(3-deuteriopropylcarbamoyloxy)ethyl]amino]ethyl 4-[[4-(4-bromo-2-fluoroanilino)-6-(hydroxymethyl)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate has a molecular weight of 1209.96 g/mol, XLogP of 9.96, 24 rotatable bonds, 4 hydrogen bond donors, and 17 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-(3-deuteriopropylcarbamoyloxy)ethyl]amino]ethyl 4-[[4-(4-bromo-2-fluoroanilino)-6-(hydroxymethyl)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylate is sourced from PubChem (CID 126681198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).