3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]-N-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]-N-methylpropanamide

C41H43ClF2N8O9 — CID 162472148

About 3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]-N-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]-N-methylpropanamide

3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]-N-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]-N-methylpropanamide (PubChem CID 162472148) has the molecular formula C41H43ClF2N8O9 and a molecular weight of 865.29 g/mol. Its IUPAC name is 3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]-N-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]-N-methylpropanamide.

Molecular Properties

• Compound Name: 3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]-N-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]-N-methylpropanamide
• PubChem CID: 162472148
• Molecular Formula: C41H43ClF2N8O9
• Molecular Weight: 865.29 g/mol
• Exact Mass: 864.28
• IUPAC Name: 3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]-N-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]-N-methylpropanamide
• SMILES: CC(=O)N1CCN(c2nc(NCCC(=O)N(C)CCOCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)nc3c(F)c(C4=C(F)C=CCC4O)c(Cl)cc23)CC1
• InChI: InChI=1S/C41H43ClF2N8O9/c1-22(53)50-12-14-51(15-13-50)37-26-21-27(42)33(34-28(43)4-3-5-30(34)54)35(44)36(26)47-41(48-37)45-11-10-32(56)49(2)16-17-60-18-19-61-23-6-7-24-25(20-23)40(59)52(39(24)58)29-8-9-31(55)46-38(29)57/h3-4,6-7,20-21,29-30,54H,5,8-19H2,1-2H3,(H,45,47,48)(H,46,55,57)
• InChIKey: RICUJKKVXOSVRK-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 203.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.29
LogP ≤ 5	2.85
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': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]-N-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]-N-methylpropanamide?

The IUPAC name of 3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]-N-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]-N-methylpropanamide (CID 162472148) is 3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]-N-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]-N-methylpropanamide.

What is the SMILES notation for 3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]-N-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]-N-methylpropanamide?

The canonical SMILES for 3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]-N-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]-N-methylpropanamide is CC(=O)N1CCN(c2nc(NCCC(=O)N(C)CCOCCOc3ccc4c(c3)C(=O)N(C3CCC(=O)NC3=O)C4=O)nc3c(F)c(C4=C(F)C=CCC4O)c(Cl)cc23)CC1.

What is the InChIKey of 3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]-N-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]-N-methylpropanamide?

The InChIKey is RICUJKKVXOSVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43ClF2N8O9/c1-22(53)50-12-14-51(15-13-50)37-26-21-27(42)33(34-28(43)4-3-5-30(34)54)35(44)36(26)47-41(48-37)45-11-10-32(56)49(2)16-17-60-18-19-61-23-6-7-24-25(20-23)40(59)52(39(24)58)29-8-9-31(55)46-38(29)57/h3-4,6-7,20-21,29-30,54H,5,8-19H2,1-2H3,(H,45,47,48)(H,46,55,57).

What are the key properties of 3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]-N-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]-N-methylpropanamide?

3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]-N-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]-N-methylpropanamide has a molecular weight of 865.29 g/mol, XLogP of 2.85, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxycyclohexa-1,3-dien-1-yl)quinazolin-2-yl]amino]-N-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]ethyl]-N-methylpropanamide is sourced from PubChem (CID 162472148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).