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

C47H54ClFN10O6 — CID 155777953

IUPAC(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCC(N2CCN(C(=O)CCCCCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
InChIInChI=1S/C47H54ClFN10O6/c1-65-41-27-38-33(45(52-29-51-38)53-30-11-12-36(49)35(48)25-30)26-39(41)54-42(60)9-6-18-56-19-15-31(16-20-56)57-21-23-58(24-22-57)44(62)10-3-2-4-17-50-37-8-5-7-32-34(37)28-59(47(32)64)40-13-14-43(61)55-46(40)63/h5-9,11-12,25-27,29,31,40,50H,2-4,10,13-24,28H2,1H3,(H,54,60)(H,51,52,53)(H,55,61,63)/b9-6+
InChIKeyVAWIAACQUGFLAM-RMKNXTFCSA-N
MW909.46 g/mol
LogP5.71
Rot. Bonds16

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

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide (PubChem CID 155777953) has the molecular formula C47H54ClFN10O6 and a molecular weight of 909.46 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanoyl]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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide
PubChem CID155777953
Molecular FormulaC47H54ClFN10O6
Molecular Weight909.46 g/mol
Exact Mass908.39
IUPAC Name(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCC(N2CCN(C(=O)CCCCCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
InChIInChI=1S/C47H54ClFN10O6/c1-65-41-27-38-33(45(52-29-51-38)53-30-11-12-36(49)35(48)25-30)26-39(41)54-42(60)9-6-18-56-19-15-31(16-20-56)57-21-23-58(24-22-57)44(62)10-3-2-4-17-50-37-8-5-7-32-34(37)28-59(47(32)64)40-13-14-43(61)55-46(40)63/h5-9,11-12,25-27,29,31,40,50H,2-4,10,13-24,28H2,1H3,(H,54,60)(H,51,52,53)(H,55,61,63)/b9-6+
InChIKeyVAWIAACQUGFLAM-RMKNXTFCSA-N
XLogP5.71
TPSA181.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500909.46
LogP ≤ 55.71
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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanoyl]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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide (CID 155777953) is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanoyl]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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanoyl]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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCC(N2CCN(C(=O)CCCCCNc3cccc4c3CN(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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide?
The InChIKey is VAWIAACQUGFLAM-RMKNXTFCSA-N. The full InChI is InChI=1S/C47H54ClFN10O6/c1-65-41-27-38-33(45(52-29-51-38)53-30-11-12-36(49)35(48)25-30)26-39(41)54-42(60)9-6-18-56-19-15-31(16-20-56)57-21-23-58(24-22-57)44(62)10-3-2-4-17-50-37-8-5-7-32-34(37)28-59(47(32)64)40-13-14-43(61)55-46(40)63/h5-9,11-12,25-27,29,31,40,50H,2-4,10,13-24,28H2,1H3,(H,54,60)(H,51,52,53)(H,55,61,63)/b9-6+.
What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide?
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide has a molecular weight of 909.46 g/mol, XLogP of 5.71, 16 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-[6-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide is sourced from PubChem (CID 155777953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).