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

C45H50ClFN10O6 — CID 155778059

IUPAC(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]butanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCC(N2CCN(C(=O)CCCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
InChIInChI=1S/C45H50ClFN10O6/c1-63-39-25-36-31(43(50-27-49-36)51-28-9-10-34(47)33(46)23-28)24-37(39)52-40(58)7-4-16-54-17-13-29(14-18-54)55-19-21-56(22-20-55)42(60)8-3-15-48-35-6-2-5-30-32(35)26-57(45(30)62)38-11-12-41(59)53-44(38)61/h2,4-7,9-10,23-25,27,29,38,48H,3,8,11-22,26H2,1H3,(H,52,58)(H,49,50,51)(H,53,59,61)/b7-4+
InChIKeyXFQOMDNQMIGLBX-QPJJXVBHSA-N
MW881.41 g/mol
LogP4.93
Rot. Bonds14

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

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]butanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide (PubChem CID 155778059) has the molecular formula C45H50ClFN10O6 and a molecular weight of 881.41 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]butanoyl]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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]butanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide
PubChem CID155778059
Molecular FormulaC45H50ClFN10O6
Molecular Weight881.41 g/mol
Exact Mass880.36
IUPAC Name(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]butanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCC(N2CCN(C(=O)CCCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
InChIInChI=1S/C45H50ClFN10O6/c1-63-39-25-36-31(43(50-27-49-36)51-28-9-10-34(47)33(46)23-28)24-37(39)52-40(58)7-4-16-54-17-13-29(14-18-54)55-19-21-56(22-20-55)42(60)8-3-15-48-35-6-2-5-30-32(35)26-57(45(30)62)38-11-12-41(59)53-44(38)61/h2,4-7,9-10,23-25,27,29,38,48H,3,8,11-22,26H2,1H3,(H,52,58)(H,49,50,51)(H,53,59,61)/b7-4+
InChIKeyXFQOMDNQMIGLBX-QPJJXVBHSA-N
XLogP4.93
TPSA181.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.41
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]butanoyl]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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]butanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide (CID 155778059) is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]butanoyl]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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]butanoyl]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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]butanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCC(N2CCN(C(=O)CCCNc3cccc4c3CN(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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]butanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide?
The InChIKey is XFQOMDNQMIGLBX-QPJJXVBHSA-N. The full InChI is InChI=1S/C45H50ClFN10O6/c1-63-39-25-36-31(43(50-27-49-36)51-28-9-10-34(47)33(46)23-28)24-37(39)52-40(58)7-4-16-54-17-13-29(14-18-54)55-19-21-56(22-20-55)42(60)8-3-15-48-35-6-2-5-30-32(35)26-57(45(30)62)38-11-12-41(59)53-44(38)61/h2,4-7,9-10,23-25,27,29,38,48H,3,8,11-22,26H2,1H3,(H,52,58)(H,49,50,51)(H,53,59,61)/b7-4+.
What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]butanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide?
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]butanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide has a molecular weight of 881.41 g/mol, XLogP of 4.93, 14 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-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]butanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide is sourced from PubChem (CID 155778059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).