(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide

C44H48ClFN10O6 — CID 155777908

IUPAC(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCC(N2CCN(C(=O)CCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
InChIInChI=1S/C44H48ClFN10O6/c1-62-38-24-35-30(42(49-26-48-35)50-27-7-8-33(46)32(45)22-27)23-36(38)51-39(57)6-3-15-53-16-12-28(13-17-53)54-18-20-55(21-19-54)41(59)11-14-47-34-5-2-4-29-31(34)25-56(44(29)61)37-9-10-40(58)52-43(37)60/h2-8,22-24,26,28,37,47H,9-21,25H2,1H3,(H,51,57)(H,48,49,50)(H,52,58,60)/b6-3+
InChIKeyFCYPYRKDUZDOHA-ZZXKWVIFSA-N
MW867.38 g/mol
LogP4.54
Rot. Bonds13

About (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide (PubChem CID 155777908) has the molecular formula C44H48ClFN10O6 and a molecular weight of 867.38 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide
PubChem CID155777908
Molecular FormulaC44H48ClFN10O6
Molecular Weight867.38 g/mol
Exact Mass866.34
IUPAC Name(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCC(N2CCN(C(=O)CCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
InChIInChI=1S/C44H48ClFN10O6/c1-62-38-24-35-30(42(49-26-48-35)50-27-7-8-33(46)32(45)22-27)23-36(38)51-39(57)6-3-15-53-16-12-28(13-17-53)54-18-20-55(21-19-54)41(59)11-14-47-34-5-2-4-29-31(34)25-56(44(29)61)37-9-10-40(58)52-43(37)60/h2-8,22-24,26,28,37,47H,9-21,25H2,1H3,(H,51,57)(H,48,49,50)(H,52,58,60)/b6-3+
InChIKeyFCYPYRKDUZDOHA-ZZXKWVIFSA-N
XLogP4.54
TPSA181.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.38
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide?
The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide (CID 155777908) is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide.
What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide?
The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCC(N2CCN(C(=O)CCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1.
What is the InChIKey of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide?
The InChIKey is FCYPYRKDUZDOHA-ZZXKWVIFSA-N. The full InChI is InChI=1S/C44H48ClFN10O6/c1-62-38-24-35-30(42(49-26-48-35)50-27-7-8-33(46)32(45)22-27)23-36(38)51-39(57)6-3-15-53-16-12-28(13-17-53)54-18-20-55(21-19-54)41(59)11-14-47-34-5-2-4-29-31(34)25-56(44(29)61)37-9-10-40(58)52-43(37)60/h2-8,22-24,26,28,37,47H,9-21,25H2,1H3,(H,51,57)(H,48,49,50)(H,52,58,60)/b6-3+.
What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide?
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide has a molecular weight of 867.38 g/mol, XLogP of 4.54, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]propanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide is sourced from PubChem (CID 155777908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).