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

C41H42ClF2N9O8 — CID 162472080

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

3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-N-methylpropanamide (PubChem CID 162472080) has the molecular formula C41H42ClF2N9O8 and a molecular weight of 862.29 g/mol. Its IUPAC name is 3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-N-methylpropanamide.

Molecular Properties

• Compound Name: 3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-N-methylpropanamide
• PubChem CID: 162472080
• Molecular Formula: C41H42ClF2N9O8
• Molecular Weight: 862.29 g/mol
• Exact Mass: 861.28
• IUPAC Name: 3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-N-methylpropanamide
• SMILES: CC(=O)N1CCN(c2nc(NCCC(=O)N(C)CCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1
• InChI: InChI=1S/C41H42ClF2N9O8/c1-22(54)51-14-16-52(17-15-51)37-24-21-25(42)33(34-26(43)6-4-8-29(34)55)35(44)36(24)48-41(49-37)46-12-11-31(57)50(2)18-20-61-19-13-45-27-7-3-5-23-32(27)40(60)53(39(23)59)28-9-10-30(56)47-38(28)58/h3-8,21,28,45,55H,9-20H2,1-2H3,(H,46,48,49)(H,47,56,58)
• InChIKey: FIDBXFDXRFNBKR-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 206.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	862.29
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	4
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-hydroxyphenyl)quinazolin-2-yl]amino]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-N-methylpropanamide?

The IUPAC name of 3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-N-methylpropanamide (CID 162472080) is 3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-N-methylpropanamide.

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

The canonical SMILES for 3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-N-methylpropanamide is CC(=O)N1CCN(c2nc(NCCC(=O)N(C)CCOCCNc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)nc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.

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

The InChIKey is FIDBXFDXRFNBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42ClF2N9O8/c1-22(54)51-14-16-52(17-15-51)37-24-21-25(42)33(34-26(43)6-4-8-29(34)55)35(44)36(24)48-41(49-37)46-12-11-31(57)50(2)18-20-61-19-13-45-27-7-3-5-23-32(27)40(60)53(39(23)59)28-9-10-30(56)47-38(28)58/h3-8,21,28,45,55H,9-20H2,1-2H3,(H,46,48,49)(H,47,56,58).

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

3-[[4-(4-acetylpiperazin-1-yl)-6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-N-methylpropanamide has a molecular weight of 862.29 g/mol, XLogP of 3.39, 14 rotatable bonds, 4 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-hydroxyphenyl)quinazolin-2-yl]amino]-N-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl]-N-methylpropanamide is sourced from PubChem (CID 162472080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).