N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxyethylamino]-3-oxopropoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

C51H69ClFN7O18S — CID 90367553

About N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxyethylamino]-3-oxopropoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxyethylamino]-3-oxopropoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (PubChem CID 90367553) has the molecular formula C51H69ClFN7O18S and a molecular weight of 1154.66 g/mol. Its IUPAC name is N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxyethylamino]-3-oxopropoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxyethylamino]-3-oxopropoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• PubChem CID: 90367553
• Molecular Formula: C51H69ClFN7O18S
• Molecular Weight: 1154.66 g/mol
• Exact Mass: 1153.41
• IUPAC Name: N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxyethylamino]-3-oxopropoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• SMILES: COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1OCCNC(=O)CCOCCOOCCOOCCOOCCOOCCOOCCOCCNC(=O)CCCCC1SCC2NC(=O)NC21
• InChI: InChI=1S/C51H69ClFN7O18S/c1-64-44-32-41-39(50(57-35-56-41)58-38-9-10-43(40(52)30-38)68-33-36-5-4-6-37(53)29-36)31-45(44)67-16-13-55-48(62)11-14-65-17-19-69-71-21-23-73-75-25-27-77-78-28-26-76-74-24-22-72-70-20-18-66-15-12-54-47(61)8-3-2-7-46-49-42(34-79-46)59-51(63)60-49/h4-6,9-10,29-32,35,42,46,49H,2-3,7-8,11-28,33-34H2,1H3,(H,54,61)(H,55,62)(H,56,57,58)(H2,59,60,63)
• InChIKey: ZMJAISQGLXSBRY-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 275.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 22
• Rotatable Bonds: 44
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1154.66
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxyethylamino]-3-oxopropoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The IUPAC name of N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxyethylamino]-3-oxopropoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (CID 90367553) is N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxyethylamino]-3-oxopropoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

What is the SMILES notation for N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxyethylamino]-3-oxopropoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The canonical SMILES for N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxyethylamino]-3-oxopropoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is COc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2cc1OCCNC(=O)CCOCCOOCCOOCCOOCCOOCCOOCCOCCNC(=O)CCCCC1SCC2NC(=O)NC21.

What is the InChIKey of N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxyethylamino]-3-oxopropoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The InChIKey is ZMJAISQGLXSBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H69ClFN7O18S/c1-64-44-32-41-39(50(57-35-56-41)58-38-9-10-43(40(52)30-38)68-33-36-5-4-6-37(53)29-36)31-45(44)67-16-13-55-48(62)11-14-65-17-19-69-71-21-23-73-75-25-27-77-78-28-26-76-74-24-22-72-70-20-18-66-15-12-54-47(61)8-3-2-7-46-49-42(34-79-46)59-51(63)60-49/h4-6,9-10,29-32,35,42,46,49H,2-3,7-8,11-28,33-34H2,1H3,(H,54,61)(H,55,62)(H,56,57,58)(H2,59,60,63).

What are the key properties of N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxyethylamino]-3-oxopropoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxyethylamino]-3-oxopropoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide has a molecular weight of 1154.66 g/mol, XLogP of 5.25, 44 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-[2-[2-[2-[2-[3-[2-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-7-methoxyquinazolin-6-yl]oxyethylamino]-3-oxopropoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethylperoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is sourced from PubChem (CID 90367553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).