2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[3-[4-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]acetamide

C66H59ClF2N14O12 — CID 166629002

IUPAC2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[3-[4-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]acetamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(=O)NC(Cc1ccc(OCc2cn(CCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)cc1)C(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIInChI=1S/C66H59ClF2N14O12/c1-92-55-32-51-46(60(72-36-71-51)73-39-12-16-49(69)47(67)30-39)31-56(55)95-35-58(85)74-53(65(90)81-22-20-80(21-23-81)63(88)45-27-38(11-15-48(45)68)29-52-42-5-2-3-6-43(42)61(86)78-77-52)28-37-9-13-41(14-10-37)94-34-40-33-82(79-76-40)24-26-93-25-19-70-50-8-4-7-44-59(50)66(91)83(64(44)89)54-17-18-57(84)75-62(54)87/h2-16,27,30-33,36,53-54,70H,17-26,28-29,34-35H2,1H3,(H,74,85)(H,78,86)(H,71,72,73)(H,75,84,87)
InChIKeyYLQNJLNLUAYSBN-UHFFFAOYSA-N
MW1313.73 g/mol
LogP5.93
Rot. Bonds24

About 2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[3-[4-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]acetamide

2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[3-[4-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]acetamide (PubChem CID 166629002) has the molecular formula C66H59ClF2N14O12 and a molecular weight of 1313.73 g/mol. Its IUPAC name is 2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[3-[4-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]acetamide.

Molecular Properties

Compound Name2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[3-[4-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]acetamide
PubChem CID166629002
Molecular FormulaC66H59ClF2N14O12
Molecular Weight1313.73 g/mol
Exact Mass1312.41
IUPAC Name2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[3-[4-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]acetamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(=O)NC(Cc1ccc(OCc2cn(CCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)cc1)C(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIInChI=1S/C66H59ClF2N14O12/c1-92-55-32-51-46(60(72-36-71-51)73-39-12-16-49(69)47(67)30-39)31-56(55)95-35-58(85)74-53(65(90)81-22-20-80(21-23-81)63(88)45-27-38(11-15-48(45)68)29-52-42-5-2-3-6-43(42)61(86)78-77-52)28-37-9-13-41(14-10-37)94-34-40-33-82(79-76-40)24-26-93-25-19-70-50-8-4-7-44-59(50)66(91)83(64(44)89)54-17-18-57(84)75-62(54)87/h2-16,27,30-33,36,53-54,70H,17-26,28-29,34-35H2,1H3,(H,74,85)(H,78,86)(H,71,72,73)(H,75,84,87)
InChIKeyYLQNJLNLUAYSBN-UHFFFAOYSA-N
XLogP5.93
TPSA316.49 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds24
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001313.73
LogP ≤ 55.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[3-[4-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[3-[4-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]acetamide?
The IUPAC name of 2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[3-[4-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]acetamide (CID 166629002) is 2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[3-[4-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]acetamide.
What is the SMILES notation for 2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[3-[4-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]acetamide?
The canonical SMILES for 2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[3-[4-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]acetamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCC(=O)NC(Cc1ccc(OCc2cn(CCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nn2)cc1)C(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.
What is the InChIKey of 2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[3-[4-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]acetamide?
The InChIKey is YLQNJLNLUAYSBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H59ClF2N14O12/c1-92-55-32-51-46(60(72-36-71-51)73-39-12-16-49(69)47(67)30-39)31-56(55)95-35-58(85)74-53(65(90)81-22-20-80(21-23-81)63(88)45-27-38(11-15-48(45)68)29-52-42-5-2-3-6-43(42)61(86)78-77-52)28-37-9-13-41(14-10-37)94-34-40-33-82(79-76-40)24-26-93-25-19-70-50-8-4-7-44-59(50)66(91)83(64(44)89)54-17-18-57(84)75-62(54)87/h2-16,27,30-33,36,53-54,70H,17-26,28-29,34-35H2,1H3,(H,74,85)(H,78,86)(H,71,72,73)(H,75,84,87).
What are the key properties of 2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[3-[4-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]acetamide?
2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[3-[4-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]acetamide has a molecular weight of 1313.73 g/mol, XLogP of 5.93, 24 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[3-[4-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methoxy]phenyl]-1-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]acetamide is sourced from PubChem (CID 166629002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).