N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide

C46H51ClFN9O7S — CID 155777849

About N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide

N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide (PubChem CID 155777849) has the molecular formula C46H51ClFN9O7S and a molecular weight of 928.49 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide
• PubChem CID: 155777849
• Molecular Formula: C46H51ClFN9O7S
• Molecular Weight: 928.49 g/mol
• Exact Mass: 927.33
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCC(N2CCN(C(=O)COCCSc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
• InChI: InChI=1S/C46H51ClFN9O7S/c1-2-41(58)52-37-24-32-36(49-28-50-44(32)51-29-7-8-35(48)34(47)23-29)25-39(37)64-20-4-13-54-14-11-30(12-15-54)55-16-18-56(19-17-55)43(60)27-63-21-22-65-40-6-3-5-31-33(40)26-57(46(31)62)38-9-10-42(59)53-45(38)61/h2-3,5-8,23-25,28,30,38H,1,4,9-22,26-27H2,(H,52,58)(H,49,50,51)(H,53,59,61)
• InChIKey: PNXWNAIWWGFWHW-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 178.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	928.49
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide (CID 155777849) is N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide.

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

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCC(N2CCN(C(=O)COCCSc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1.

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

The InChIKey is PNXWNAIWWGFWHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51ClFN9O7S/c1-2-41(58)52-37-24-32-36(49-28-50-44(32)51-29-7-8-35(48)34(47)23-29)25-39(37)64-20-4-13-54-14-11-30(12-15-54)55-16-18-56(19-17-55)43(60)27-63-21-22-65-40-6-3-5-31-33(40)26-57(46(31)62)38-9-10-42(59)53-45(38)61/h2-3,5-8,23-25,28,30,38H,1,4,9-22,26-27H2,(H,52,58)(H,49,50,51)(H,53,59,61).

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

N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide has a molecular weight of 928.49 g/mol, XLogP of 5.24, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 155777849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).