2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[2-[2-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide

C57H63BrClF2N11O11S — CID 175886765

About 2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[2-[2-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide

2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[2-[2-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide (PubChem CID 175886765) has the molecular formula C57H63BrClF2N11O11S and a molecular weight of 1263.62 g/mol. Its IUPAC name is 2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[2-[2-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide.

Molecular Properties

• Compound Name: 2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[2-[2-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide
• PubChem CID: 175886765
• Molecular Formula: C57H63BrClF2N11O11S
• Molecular Weight: 1263.62 g/mol
• Exact Mass: 1261.33
• IUPAC Name: 2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[2-[2-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide
• SMILES: C=CC(=O)N1CCN(c2nc(N(C)CCOCCOCCOCCOCCOCCOCCNS(=O)(=O)c3ccc(Nc4ncc(Br)c(Nc5cccc(F)c5C(N)=O)n4)cc3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1
• InChI: InChI=1S/C57H63BrClF2N11O11S/c1-3-48(74)71-16-18-72(19-17-71)55-43-35-45(59)49(42-34-39(73)33-37-7-4-5-8-41(37)42)51(61)52(43)67-57(69-55)70(2)20-22-79-24-26-81-28-30-83-32-31-82-29-27-80-25-23-78-21-15-64-84(76,77)40-13-11-38(12-14-40)65-56-63-36-44(58)54(68-56)66-47-10-6-9-46(60)50(47)53(62)75/h3-14,33-36,64,73H,1,15-32H2,2H3,(H2,62,75)(H2,63,65,66,68)
• InChIKey: ZASRVPRVYXXJIW-UHFFFAOYSA-N
• XLogP: 7.57
• TPSA: 267.28 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 32
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1263.62
LogP ≤ 5	7.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[2-[2-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide?

The IUPAC name of 2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[2-[2-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide (CID 175886765) is 2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[2-[2-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide.

What is the SMILES notation for 2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[2-[2-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide?

The canonical SMILES for 2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[2-[2-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide is C=CC(=O)N1CCN(c2nc(N(C)CCOCCOCCOCCOCCOCCOCCNS(=O)(=O)c3ccc(Nc4ncc(Br)c(Nc5cccc(F)c5C(N)=O)n4)cc3)nc3c(F)c(-c4cc(O)cc5ccccc45)c(Cl)cc23)CC1.

What is the InChIKey of 2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[2-[2-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide?

The InChIKey is ZASRVPRVYXXJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H63BrClF2N11O11S/c1-3-48(74)71-16-18-72(19-17-71)55-43-35-45(59)49(42-34-39(73)33-37-7-4-5-8-41(37)42)51(61)52(43)67-57(69-55)70(2)20-22-79-24-26-81-28-30-83-32-31-82-29-27-80-25-23-78-21-15-64-84(76,77)40-13-11-38(12-14-40)65-56-63-36-44(58)54(68-56)66-47-10-6-9-46(60)50(47)53(62)75/h3-14,33-36,64,73H,1,15-32H2,2H3,(H2,62,75)(H2,63,65,66,68).

What are the key properties of 2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[2-[2-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide?

2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[2-[2-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide has a molecular weight of 1263.62 g/mol, XLogP of 7.57, 32 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-bromo-2-[4-[2-[2-[2-[2-[2-[2-[2-[[6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]-methylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylsulfamoyl]anilino]pyrimidin-4-yl]amino]-6-fluorobenzamide is sourced from PubChem (CID 175886765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).