4-[6-chloro-2-[[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxamide

C40H41ClF2N10O8 — CID 162472245

About 4-[6-chloro-2-[[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxamide

4-[6-chloro-2-[[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxamide (PubChem CID 162472245) has the molecular formula C40H41ClF2N10O8 and a molecular weight of 863.28 g/mol. Its IUPAC name is 4-[6-chloro-2-[[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[6-chloro-2-[[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxamide
• PubChem CID: 162472245
• Molecular Formula: C40H41ClF2N10O8
• Molecular Weight: 863.28 g/mol
• Exact Mass: 862.28
• IUPAC Name: 4-[6-chloro-2-[[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxamide
• SMILES: CN(CCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)CCNc1nc(N2CCN(C(N)=O)CC2)c2cc(Cl)c(-c3c(O)cccc3F)c(F)c2n1
• InChI: InChI=1S/C40H41ClF2N10O8/c1-50(17-19-61-18-12-45-25-6-2-4-21-30(25)38(59)53(37(21)58)26-8-9-28(55)47-36(26)57)29(56)10-11-46-40-48-34-22(35(49-40)51-13-15-52(16-14-51)39(44)60)20-23(41)31(33(34)43)32-24(42)5-3-7-27(32)54/h2-7,20,26,45,54H,8-19H2,1H3,(H2,44,60)(H,46,48,49)(H,47,55,57)
• InChIKey: MKVDNXYYANJDJV-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 232.73 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.28
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	5
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 4-[6-chloro-2-[[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxamide?

The IUPAC name of 4-[6-chloro-2-[[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxamide (CID 162472245) is 4-[6-chloro-2-[[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxamide.

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

The canonical SMILES for 4-[6-chloro-2-[[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxamide is CN(CCOCCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)CCNc1nc(N2CCN(C(N)=O)CC2)c2cc(Cl)c(-c3c(O)cccc3F)c(F)c2n1.

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

The InChIKey is MKVDNXYYANJDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H41ClF2N10O8/c1-50(17-19-61-18-12-45-25-6-2-4-21-30(25)38(59)53(37(21)58)26-8-9-28(55)47-36(26)57)29(56)10-11-46-40-48-34-22(35(49-40)51-13-15-52(16-14-51)39(44)60)20-23(41)31(33(34)43)32-24(42)5-3-7-27(32)54/h2-7,20,26,45,54H,8-19H2,1H3,(H2,44,60)(H,46,48,49)(H,47,55,57).

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

4-[6-chloro-2-[[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxamide has a molecular weight of 863.28 g/mol, XLogP of 2.92, 14 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-chloro-2-[[3-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 162472245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).