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

C72H78ClF2N15O14 — CID 162641005

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

6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[3-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-1-[[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-6-oxohexyl]amino]-1-oxopropan-2-yl]hexanamide (PubChem CID 162641005) has the molecular formula C72H78ClF2N15O14 and a molecular weight of 1450.96 g/mol. Its IUPAC name is 6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[3-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-1-[[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-6-oxohexyl]amino]-1-oxopropan-2-yl]hexanamide.

Molecular Properties

• Compound Name: 6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[3-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-1-[[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-6-oxohexyl]amino]-1-oxopropan-2-yl]hexanamide
• PubChem CID: 162641005
• Molecular Formula: C72H78ClF2N15O14
• Molecular Weight: 1450.96 g/mol
• Exact Mass: 1449.55
• IUPAC Name: 6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[3-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-1-[[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-6-oxohexyl]amino]-1-oxopropan-2-yl]hexanamide
• SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCC(=O)NC(COCc1cn(CCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1)C(=O)NCCCCCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1
• InChI: InChI=1S/C72H78ClF2N15O14/c1-100-60-39-56-51(66(79-43-78-56)80-45-18-20-54(75)52(73)37-45)38-61(60)104-30-9-3-4-15-62(91)81-58(42-103-41-46-40-89(86-83-46)29-32-102-34-33-101-31-24-76-55-14-10-13-49-65(55)72(99)90(71(49)98)59-21-22-63(92)82-69(59)96)68(95)77-23-8-2-5-16-64(93)87-25-27-88(28-26-87)70(97)50-35-44(17-19-53(50)74)36-57-47-11-6-7-12-48(47)67(94)85-84-57/h6-7,10-14,17-20,35,37-40,43,58-59,76H,2-5,8-9,15-16,21-34,36,41-42H2,1H3,(H,77,95)(H,81,91)(H,85,94)(H,78,79,80)(H,82,92,96)
• InChIKey: RXJUEWUXCCBXOG-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 354.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 36
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1450.96
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

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

The IUPAC name of 6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[3-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-1-[[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-6-oxohexyl]amino]-1-oxopropan-2-yl]hexanamide (CID 162641005) is 6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[3-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-1-[[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-6-oxohexyl]amino]-1-oxopropan-2-yl]hexanamide.

What is the SMILES notation for 6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[3-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-1-[[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-6-oxohexyl]amino]-1-oxopropan-2-yl]hexanamide?

The canonical SMILES for 6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[3-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-1-[[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-6-oxohexyl]amino]-1-oxopropan-2-yl]hexanamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCCCC(=O)NC(COCc1cn(CCOCCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1)C(=O)NCCCCCC(=O)N1CCN(C(=O)c2cc(Cc3n[nH]c(=O)c4ccccc34)ccc2F)CC1.

What is the InChIKey of 6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[3-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-1-[[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-6-oxohexyl]amino]-1-oxopropan-2-yl]hexanamide?

The InChIKey is RXJUEWUXCCBXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H78ClF2N15O14/c1-100-60-39-56-51(66(79-43-78-56)80-45-18-20-54(75)52(73)37-45)38-61(60)104-30-9-3-4-15-62(91)81-58(42-103-41-46-40-89(86-83-46)29-32-102-34-33-101-31-24-76-55-14-10-13-49-65(55)72(99)90(71(49)98)59-21-22-63(92)82-69(59)96)68(95)77-23-8-2-5-16-64(93)87-25-27-88(28-26-87)70(97)50-35-44(17-19-53(50)74)36-57-47-11-6-7-12-48(47)67(94)85-84-57/h6-7,10-14,17-20,35,37-40,43,58-59,76H,2-5,8-9,15-16,21-34,36,41-42H2,1H3,(H,77,95)(H,81,91)(H,85,94)(H,78,79,80)(H,82,92,96).

What are the key properties of 6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[3-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-1-[[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-6-oxohexyl]amino]-1-oxopropan-2-yl]hexanamide?

6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[3-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-1-[[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-6-oxohexyl]amino]-1-oxopropan-2-yl]hexanamide has a molecular weight of 1450.96 g/mol, XLogP of 6.58, 36 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[3-[[1-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-1-[[6-[4-[2-fluoro-5-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]-6-oxohexyl]amino]-1-oxopropan-2-yl]hexanamide is sourced from PubChem (CID 162641005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).