4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methyl]butanamide

C39H38ClFN10O8 — CID 166630699

IUPAC4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methyl]butanamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCC(=O)NCc1cn(CCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1
InChIInChI=1S/C39H38ClFN10O8/c1-57-31-18-29-25(36(45-21-44-29)46-22-7-8-27(41)26(40)16-22)17-32(31)59-13-3-6-33(52)43-19-23-20-50(49-48-23)12-15-58-14-11-42-28-5-2-4-24-35(28)39(56)51(38(24)55)30-9-10-34(53)47-37(30)54/h2,4-5,7-8,16-18,20-21,30,42H,3,6,9-15,19H2,1H3,(H,43,52)(H,44,45,46)(H,47,53,54)
InChIKeyUFVGPTNROYKBSP-UHFFFAOYSA-N
MW829.25 g/mol
LogP3.77
Rot. Bonds18

About 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methyl]butanamide

4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methyl]butanamide (PubChem CID 166630699) has the molecular formula C39H38ClFN10O8 and a molecular weight of 829.25 g/mol. Its IUPAC name is 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methyl]butanamide.

Molecular Properties

Compound Name4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methyl]butanamide
PubChem CID166630699
Molecular FormulaC39H38ClFN10O8
Molecular Weight829.25 g/mol
Exact Mass828.25
IUPAC Name4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methyl]butanamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCC(=O)NCc1cn(CCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1
InChIInChI=1S/C39H38ClFN10O8/c1-57-31-18-29-25(36(45-21-44-29)46-22-7-8-27(41)26(40)16-22)17-32(31)59-13-3-6-33(52)43-19-23-20-50(49-48-23)12-15-58-14-11-42-28-5-2-4-24-35(28)39(56)51(38(24)55)30-9-10-34(53)47-37(30)54/h2,4-5,7-8,16-18,20-21,30,42H,3,6,9-15,19H2,1H3,(H,43,52)(H,44,45,46)(H,47,53,54)
InChIKeyUFVGPTNROYKBSP-UHFFFAOYSA-N
XLogP3.77
TPSA220.89 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.25
LogP ≤ 53.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methyl]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-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methyl]butanamide?
The IUPAC name of 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methyl]butanamide (CID 166630699) is 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methyl]butanamide.
What is the SMILES notation for 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methyl]butanamide?
The canonical SMILES for 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methyl]butanamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1OCCCC(=O)NCc1cn(CCOCCNc2cccc3c2C(=O)N(C2CCC(=O)NC2=O)C3=O)nn1.
What is the InChIKey of 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methyl]butanamide?
The InChIKey is UFVGPTNROYKBSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38ClFN10O8/c1-57-31-18-29-25(36(45-21-44-29)46-22-7-8-27(41)26(40)16-22)17-32(31)59-13-3-6-33(52)43-19-23-20-50(49-48-23)12-15-58-14-11-42-28-5-2-4-24-35(28)39(56)51(38(24)55)30-9-10-34(53)47-37(30)54/h2,4-5,7-8,16-18,20-21,30,42H,3,6,9-15,19H2,1H3,(H,43,52)(H,44,45,46)(H,47,53,54).
What are the key properties of 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methyl]butanamide?
4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methyl]butanamide has a molecular weight of 829.25 g/mol, XLogP of 3.77, 18 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-[[1-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]triazol-4-yl]methyl]butanamide is sourced from PubChem (CID 166630699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).