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

C62H59ClF2N14O12 — CID 166629905

IUPAC4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[3-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methoxy]-1-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]butanamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCC(=O)NC(COCc1cn(CCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1)C(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIInChI=1S/C62H59ClF2N14O12/c1-88-51-30-47-42(56(68-34-67-47)69-36-12-14-45(65)43(63)28-36)29-52(51)91-23-5-10-53(80)70-49(61(86)77-20-18-76(19-21-77)59(84)41-26-35(11-13-44(41)64)27-48-38-6-2-3-7-39(38)57(82)74-73-48)33-90-32-37-31-78(75-72-37)22-25-89-24-17-66-46-9-4-8-40-55(46)62(87)79(60(40)85)50-15-16-54(81)71-58(50)83/h2-4,6-9,11-14,26,28-31,34,49-50,66H,5,10,15-25,27,32-33H2,1H3,(H,70,80)(H,74,82)(H,67,68,69)(H,71,81,83)
InChIKeyAIVVBURTKGISPP-UHFFFAOYSA-N
MW1265.69 g/mol
LogP5.11
Rot. Bonds25

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

4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[3-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methoxy]-1-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]butanamide (PubChem CID 166629905) has the molecular formula C62H59ClF2N14O12 and a molecular weight of 1265.69 g/mol. Its IUPAC name is 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[3-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methoxy]-1-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]butanamide.

Molecular Properties

Compound Name4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[3-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methoxy]-1-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]butanamide
PubChem CID166629905
Molecular FormulaC62H59ClF2N14O12
Molecular Weight1265.69 g/mol
Exact Mass1264.41
IUPAC Name4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[3-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methoxy]-1-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]butanamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCC(=O)NC(COCc1cn(CCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1)C(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
InChIInChI=1S/C62H59ClF2N14O12/c1-88-51-30-47-42(56(68-34-67-47)69-36-12-14-45(65)43(63)28-36)29-52(51)91-23-5-10-53(80)70-49(61(86)77-20-18-76(19-21-77)59(84)41-26-35(11-13-44(41)64)27-48-38-6-2-3-7-39(38)57(82)74-73-48)33-90-32-37-31-78(75-72-37)22-25-89-24-17-66-46-9-4-8-40-55(46)62(87)79(60(40)85)50-15-16-54(81)71-58(50)83/h2-4,6-9,11-14,26,28-31,34,49-50,66H,5,10,15-25,27,32-33H2,1H3,(H,70,80)(H,74,82)(H,67,68,69)(H,71,81,83)
InChIKeyAIVVBURTKGISPP-UHFFFAOYSA-N
XLogP5.11
TPSA316.49 Ų
H-Bond Donors5
H-Bond Acceptors20
Rotatable Bonds25
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001265.69
LogP ≤ 55.11
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 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[3-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methoxy]-1-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[3-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methoxy]-1-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]butanamide?
The IUPAC name of 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[3-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methoxy]-1-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]butanamide (CID 166629905) is 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[3-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methoxy]-1-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]butanamide.
What is the SMILES notation for 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[3-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methoxy]-1-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]butanamide?
The canonical SMILES for 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[3-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methoxy]-1-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]butanamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCC(=O)NC(COCc1cn(CCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1)C(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.
What is the InChIKey of 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[3-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methoxy]-1-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]butanamide?
The InChIKey is AIVVBURTKGISPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H59ClF2N14O12/c1-88-51-30-47-42(56(68-34-67-47)69-36-12-14-45(65)43(63)28-36)29-52(51)91-23-5-10-53(80)70-49(61(86)77-20-18-76(19-21-77)59(84)41-26-35(11-13-44(41)64)27-48-38-6-2-3-7-39(38)57(82)74-73-48)33-90-32-37-31-78(75-72-37)22-25-89-24-17-66-46-9-4-8-40-55(46)62(87)79(60(40)85)50-15-16-54(81)71-58(50)83/h2-4,6-9,11-14,26,28-31,34,49-50,66H,5,10,15-25,27,32-33H2,1H3,(H,70,80)(H,74,82)(H,67,68,69)(H,71,81,83).
What are the key properties of 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[3-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methoxy]-1-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]butanamide?
4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[3-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methoxy]-1-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]butanamide has a molecular weight of 1265.69 g/mol, XLogP of 5.11, 25 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[3-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methoxy]-1-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 166629905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).