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

C40H40ClFN8O7S — CID 165376624

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

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetyl]piperazin-1-yl]but-2-enamide (PubChem CID 165376624) has the molecular formula C40H40ClFN8O7S and a molecular weight of 831.33 g/mol. Its IUPAC name is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetyl]piperazin-1-yl]but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetyl]piperazin-1-yl]but-2-enamide
• PubChem CID: 165376624
• Molecular Formula: C40H40ClFN8O7S
• Molecular Weight: 831.33 g/mol
• Exact Mass: 830.24
• IUPAC Name: (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetyl]piperazin-1-yl]but-2-enamide
• SMILES: COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCN(C(=O)COCCSc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1
• InChI: InChI=1S/C40H40ClFN8O7S/c1-56-33-20-30-26(38(44-23-43-30)45-24-7-8-29(42)28(41)18-24)19-31(33)46-35(51)6-3-11-48-12-14-49(15-13-48)37(53)22-57-16-17-58-34-5-2-4-25-27(34)21-50(40(25)55)32-9-10-36(52)47-39(32)54/h2-8,18-20,23,32H,9-17,21-22H2,1H3,(H,46,51)(H,43,44,45)(H,47,52,54)/b6-3+
• InChIKey: FUQPQRFXNJTQAH-ZZXKWVIFSA-N
• XLogP: 4.38
• TPSA: 175.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.33
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetyl]piperazin-1-yl]but-2-enamide?

The IUPAC name of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetyl]piperazin-1-yl]but-2-enamide (CID 165376624) is (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetyl]piperazin-1-yl]but-2-enamide.

What is the SMILES notation for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetyl]piperazin-1-yl]but-2-enamide?

The canonical SMILES for (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetyl]piperazin-1-yl]but-2-enamide is COc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)/C=C/CN1CCN(C(=O)COCCSc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)CC1.

What is the InChIKey of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetyl]piperazin-1-yl]but-2-enamide?

The InChIKey is FUQPQRFXNJTQAH-ZZXKWVIFSA-N. The full InChI is InChI=1S/C40H40ClFN8O7S/c1-56-33-20-30-26(38(44-23-43-30)45-24-7-8-29(42)28(41)18-24)19-31(33)46-35(51)6-3-11-48-12-14-49(15-13-48)37(53)22-57-16-17-58-34-5-2-4-25-27(34)21-50(40(25)55)32-9-10-36(52)47-39(32)54/h2-8,18-20,23,32H,9-17,21-22H2,1H3,(H,46,51)(H,43,44,45)(H,47,52,54)/b6-3+.

What are the key properties of (E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetyl]piperazin-1-yl]but-2-enamide?

(E)-N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetyl]piperazin-1-yl]but-2-enamide has a molecular weight of 831.33 g/mol, XLogP of 4.38, 14 rotatable bonds, 3 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-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetyl]piperazin-1-yl]but-2-enamide is sourced from PubChem (CID 165376624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).