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

C43H46ClFN10O6 — CID 155777855

IUPAC(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCC(N2CCN(C(=O)CNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
InChIInChI=1S/C43H46ClFN10O6/c1-61-37-22-34-29(41(48-25-47-34)49-26-7-8-32(45)31(44)20-26)21-35(37)50-38(56)6-3-13-52-14-11-27(12-15-52)53-16-18-54(19-17-53)40(58)23-46-33-5-2-4-28-30(33)24-55(43(28)60)36-9-10-39(57)51-42(36)59/h2-8,20-22,25,27,36,46H,9-19,23-24H2,1H3,(H,50,56)(H,47,48,49)(H,51,57,59)/b6-3+
InChIKeyRBAAQLPBQAIJSN-ZZXKWVIFSA-N
MW853.36 g/mol
LogP4.15
Rot. Bonds12

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

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide (PubChem CID 155777855) has the molecular formula C43H46ClFN10O6 and a molecular weight of 853.36 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide
PubChem CID155777855
Molecular FormulaC43H46ClFN10O6
Molecular Weight853.36 g/mol
Exact Mass852.33
IUPAC Name(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide
SMILESCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCC(N2CCN(C(=O)CNc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
InChIInChI=1S/C43H46ClFN10O6/c1-61-37-22-34-29(41(48-25-47-34)49-26-7-8-32(45)31(44)20-26)21-35(37)50-38(56)6-3-13-52-14-11-27(12-15-52)53-16-18-54(19-17-53)40(58)23-46-33-5-2-4-28-30(33)24-55(43(28)60)36-9-10-39(57)51-42(36)59/h2-8,20-22,25,27,36,46H,9-19,23-24H2,1H3,(H,50,56)(H,47,48,49)(H,51,57,59)/b6-3+
InChIKeyRBAAQLPBQAIJSN-ZZXKWVIFSA-N
XLogP4.15
TPSA181.44 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.36
LogP ≤ 54.15
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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide (CID 155777855) is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCC(N2CCN(C(=O)CNc3cccc4c3CN(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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide?
The InChIKey is RBAAQLPBQAIJSN-ZZXKWVIFSA-N. The full InChI is InChI=1S/C43H46ClFN10O6/c1-61-37-22-34-29(41(48-25-47-34)49-26-7-8-32(45)31(44)20-26)21-35(37)50-38(56)6-3-13-52-14-11-27(12-15-52)53-16-18-54(19-17-53)40(58)23-46-33-5-2-4-28-30(33)24-55(43(28)60)36-9-10-39(57)51-42(36)59/h2-8,20-22,25,27,36,46H,9-19,23-24H2,1H3,(H,50,56)(H,47,48,49)(H,51,57,59)/b6-3+.
What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide?
(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[4-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide has a molecular weight of 853.36 g/mol, XLogP of 4.15, 12 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-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]acetyl]piperazin-1-yl]piperidin-1-yl]but-2-enamide is sourced from PubChem (CID 155777855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).