(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide

C46H52ClFN10O6 — CID 155777919

IUPAC(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCC(N2CCN(C(=O)CCCCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
InChIInChI=1S/C46H52ClFN10O6/c1-64-40-26-37-32(44(51-28-50-37)52-29-10-11-35(48)34(47)24-29)25-38(40)53-41(59)8-5-17-55-18-14-30(15-19-55)56-20-22-57(23-21-56)43(61)9-2-3-16-49-36-7-4-6-31-33(36)27-58(46(31)63)39-12-13-42(60)54-45(39)62/h4-8,10-11,24-26,28,30,39,49H,2-3,9,12-23,27H2,1H3,(H,53,59)(H,50,51,52)(H,54,60,62)/b8-5+
InChIKeyWLAJCPYHSNQUMZ-VMPITWQZSA-N
MW895.44 g/mol
LogP5.32
Rot. Bonds15

About (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide (PubChem CID 155777919) has the molecular formula C46H52ClFN10O6 and a molecular weight of 895.44 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentanoyl]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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide
PubChem CID155777919
Molecular FormulaC46H52ClFN10O6
Molecular Weight895.44 g/mol
Exact Mass894.37
IUPAC Name(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCC(N2CCN(C(=O)CCCCNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
InChIInChI=1S/C46H52ClFN10O6/c1-64-40-26-37-32(44(51-28-50-37)52-29-10-11-35(48)34(47)24-29)25-38(40)53-41(59)8-5-17-55-18-14-30(15-19-55)56-20-22-57(23-21-56)43(61)9-2-3-16-49-36-7-4-6-31-33(36)27-58(46(31)63)39-12-13-42(60)54-45(39)62/h4-8,10-11,24-26,28,30,39,49H,2-3,9,12-23,27H2,1H3,(H,53,59)(H,50,51,52)(H,54,60,62)/b8-5+
InChIKeyWLAJCPYHSNQUMZ-VMPITWQZSA-N
XLogP5.32
TPSA181.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500895.44
LogP ≤ 55.32
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'}

Analyze (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentanoyl]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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentanoyl]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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide (CID 155777919) is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentanoyl]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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentanoyl]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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCC(N2CCN(C(=O)CCCCNc3cccc4c3CN(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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide?
The InChIKey is WLAJCPYHSNQUMZ-VMPITWQZSA-N. The full InChI is InChI=1S/C46H52ClFN10O6/c1-64-40-26-37-32(44(51-28-50-37)52-29-10-11-35(48)34(47)24-29)25-38(40)53-41(59)8-5-17-55-18-14-30(15-19-55)56-20-22-57(23-21-56)43(61)9-2-3-16-49-36-7-4-6-31-33(36)27-58(46(31)63)39-12-13-42(60)54-45(39)62/h4-8,10-11,24-26,28,30,39,49H,2-3,9,12-23,27H2,1H3,(H,53,59)(H,50,51,52)(H,54,60,62)/b8-5+.
What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide?
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide has a molecular weight of 895.44 g/mol, XLogP of 5.32, 15 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-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]pentanoyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide is sourced from PubChem (CID 155777919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).