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

C50H59ClFN9O9S — CID 155778026

About N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]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-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide (PubChem CID 155778026) has the molecular formula C50H59ClFN9O9S and a molecular weight of 1016.59 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]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-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide
• PubChem CID: 155778026
• Molecular Formula: C50H59ClFN9O9S
• Molecular Weight: 1016.59 g/mol
• Exact Mass: 1015.38
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]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)COCCOCCOCCSc3cccc4c3CN(C3CCC(=O)NC3=O)C4=O)CC2)CC1
• InChI: InChI=1S/C50H59ClFN9O9S/c1-2-45(62)56-41-28-36-40(53-32-54-48(36)55-33-7-8-39(52)38(51)27-33)29-43(41)70-20-4-13-58-14-11-34(12-15-58)59-16-18-60(19-17-59)47(64)31-69-24-23-67-21-22-68-25-26-71-44-6-3-5-35-37(44)30-61(50(35)66)42-9-10-46(63)57-49(42)65/h2-3,5-8,27-29,32,34,42H,1,4,9-26,30-31H2,(H,56,62)(H,53,54,55)(H,57,63,65)
• InChIKey: IADGHOUXCHJDKX-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 197.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1016.59
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

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-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]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-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide (CID 155778026) is N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]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-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]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-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]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)COCCOCCOCCSc3cccc4c3CN(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-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide?

The InChIKey is IADGHOUXCHJDKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H59ClFN9O9S/c1-2-45(62)56-41-28-36-40(53-32-54-48(36)55-33-7-8-39(52)38(51)27-33)29-43(41)70-20-4-13-58-14-11-34(12-15-58)59-16-18-60(19-17-59)47(64)31-69-24-23-67-21-22-68-25-26-71-44-6-3-5-35-37(44)30-61(50(35)66)42-9-10-46(63)57-49(42)65/h2-3,5-8,27-29,32,34,42H,1,4,9-26,30-31H2,(H,56,62)(H,53,54,55)(H,57,63,65).

What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-[3-[4-[4-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]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-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide has a molecular weight of 1016.59 g/mol, XLogP of 5.27, 23 rotatable bonds, 3 hydrogen bond donors, and 15 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-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]ethoxy]ethoxy]acetyl]piperazin-1-yl]piperidin-1-yl]propoxy]quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 155778026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).