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-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-4-oxobutyl]amino]-1-oxopropan-2-yl]butanamide

C66H66ClF2N15O13 — CID 166633851

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-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-4-oxobutyl]amino]-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-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-4-oxobutyl]amino]-1-oxopropan-2-yl]butanamide (PubChem CID 166633851) has the molecular formula C66H66ClF2N15O13 and a molecular weight of 1350.79 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-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-4-oxobutyl]amino]-1-oxopropan-2-yl]butanamide.

Molecular Properties

• Compound Name: 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-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-4-oxobutyl]amino]-1-oxopropan-2-yl]butanamide
• PubChem CID: 166633851
• Molecular Formula: C66H66ClF2N15O13
• Molecular Weight: 1350.79 g/mol
• Exact Mass: 1349.46
• IUPAC Name: 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-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-4-oxobutyl]amino]-1-oxopropan-2-yl]butanamide
• SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCC(=O)NC(COCc1cn(CCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1)C(=O)NCCCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
• InChI: InChI=1S/C66H66ClF2N15O13/c1-94-54-33-50-45(60(73-37-72-50)74-39-14-16-48(69)46(67)31-39)32-55(54)97-26-6-11-56(85)75-52(36-96-35-40-34-83(80-77-40)25-28-95-27-20-70-49-10-4-9-43-59(49)66(93)84(65(43)92)53-17-18-57(86)76-63(53)90)62(89)71-19-5-12-58(87)81-21-23-82(24-22-81)64(91)44-29-38(13-15-47(44)68)30-51-41-7-2-3-8-42(41)61(88)79-78-51/h2-4,7-10,13-16,29,31-34,37,52-53,70H,5-6,11-12,17-28,30,35-36H2,1H3,(H,71,89)(H,75,85)(H,79,88)(H,72,73,74)(H,76,86,90)
• InChIKey: FECLKPSYXJPLBE-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 345.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 21
• Rotatable Bonds: 29
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1350.79
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

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-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-4-oxobutyl]amino]-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-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-4-oxobutyl]amino]-1-oxopropan-2-yl]butanamide (CID 166633851) 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-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-4-oxobutyl]amino]-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-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-4-oxobutyl]amino]-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-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-4-oxobutyl]amino]-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)NCCCC(=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-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-4-oxobutyl]amino]-1-oxopropan-2-yl]butanamide?

The InChIKey is FECLKPSYXJPLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H66ClF2N15O13/c1-94-54-33-50-45(60(73-37-72-50)74-39-14-16-48(69)46(67)31-39)32-55(54)97-26-6-11-56(85)75-52(36-96-35-40-34-83(80-77-40)25-28-95-27-20-70-49-10-4-9-43-59(49)66(93)84(65(43)92)53-17-18-57(86)76-63(53)90)62(89)71-19-5-12-58(87)81-21-23-82(24-22-81)64(91)44-29-38(13-15-47(44)68)30-51-41-7-2-3-8-42(41)61(88)79-78-51/h2-4,7-10,13-16,29,31-34,37,52-53,70H,5-6,11-12,17-28,30,35-36H2,1H3,(H,71,89)(H,75,85)(H,79,88)(H,72,73,74)(H,76,86,90).

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-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-4-oxobutyl]amino]-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-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-4-oxobutyl]amino]-1-oxopropan-2-yl]butanamide has a molecular weight of 1350.79 g/mol, XLogP of 5.00, 29 rotatable bonds, 6 hydrogen bond donors, and 21 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-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-4-oxobutyl]amino]-1-oxopropan-2-yl]butanamide is sourced from PubChem (CID 166633851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).