2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[[4-[4-[[4-[4-(ethylideneamino)-3-fluoro-5-(propan-2-ylamino)phenyl]-5-fluoropyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-1-yl]methyl]piperidin-1-yl]azetidin-1-yl]-6-fluoroisoindole-1,3-dione

C47H58F3N11O6S — CID 170777593

About 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[[4-[4-[[4-[4-(ethylideneamino)-3-fluoro-5-(propan-2-ylamino)phenyl]-5-fluoropyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-1-yl]methyl]piperidin-1-yl]azetidin-1-yl]-6-fluoroisoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[[4-[4-[[4-[4-(ethylideneamino)-3-fluoro-5-(propan-2-ylamino)phenyl]-5-fluoropyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-1-yl]methyl]piperidin-1-yl]azetidin-1-yl]-6-fluoroisoindole-1,3-dione (PubChem CID 170777593) has the molecular formula C47H58F3N11O6S and a molecular weight of 962.11 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[[4-[4-[[4-[4-(ethylideneamino)-3-fluoro-5-(propan-2-ylamino)phenyl]-5-fluoropyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-1-yl]methyl]piperidin-1-yl]azetidin-1-yl]-6-fluoroisoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[[4-[4-[[4-[4-(ethylideneamino)-3-fluoro-5-(propan-2-ylamino)phenyl]-5-fluoropyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-1-yl]methyl]piperidin-1-yl]azetidin-1-yl]-6-fluoroisoindole-1,3-dione
• PubChem CID: 170777593
• Molecular Formula: C47H58F3N11O6S
• Molecular Weight: 962.11 g/mol
• Exact Mass: 961.42
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[[4-[4-[[4-[4-(ethylideneamino)-3-fluoro-5-(propan-2-ylamino)phenyl]-5-fluoropyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-1-yl]methyl]piperidin-1-yl]azetidin-1-yl]-6-fluoroisoindole-1,3-dione
• SMILES: C/C=N/c1c(F)cc(-c2nc(NC3CCN(S(=O)(=O)C4CCN(CC5CCN(C6CN(c7cc8c(cc7F)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)CC4)CC3)ncc2F)cc1NC(C)C
• InChI: InChI=1S/C47H58F3N11O6S/c1-4-51-43-36(49)19-29(20-38(43)53-27(2)3)42-37(50)23-52-47(56-42)54-30-9-17-60(18-10-30)68(66,67)32-11-13-57(14-12-32)24-28-7-15-58(16-8-28)31-25-59(26-31)40-22-34-33(21-35(40)48)45(64)61(46(34)65)39-5-6-41(62)55-44(39)63/h4,19-23,27-28,30-32,39,53H,5-18,24-26H2,1-3H3,(H,52,54,56)(H,55,62,63)/b51-4+
• InChIKey: LBSKZZBRDCJCFU-WISJYWGRSA-N
• XLogP: 4.78
• TPSA: 192.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.11
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[[4-[4-[[4-[4-(ethylideneamino)-3-fluoro-5-(propan-2-ylamino)phenyl]-5-fluoropyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-1-yl]methyl]piperidin-1-yl]azetidin-1-yl]-6-fluoroisoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[[4-[4-[[4-[4-(ethylideneamino)-3-fluoro-5-(propan-2-ylamino)phenyl]-5-fluoropyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-1-yl]methyl]piperidin-1-yl]azetidin-1-yl]-6-fluoroisoindole-1,3-dione (CID 170777593) is 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[[4-[4-[[4-[4-(ethylideneamino)-3-fluoro-5-(propan-2-ylamino)phenyl]-5-fluoropyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-1-yl]methyl]piperidin-1-yl]azetidin-1-yl]-6-fluoroisoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[[4-[4-[[4-[4-(ethylideneamino)-3-fluoro-5-(propan-2-ylamino)phenyl]-5-fluoropyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-1-yl]methyl]piperidin-1-yl]azetidin-1-yl]-6-fluoroisoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[[4-[4-[[4-[4-(ethylideneamino)-3-fluoro-5-(propan-2-ylamino)phenyl]-5-fluoropyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-1-yl]methyl]piperidin-1-yl]azetidin-1-yl]-6-fluoroisoindole-1,3-dione is C/C=N/c1c(F)cc(-c2nc(NC3CCN(S(=O)(=O)C4CCN(CC5CCN(C6CN(c7cc8c(cc7F)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)CC4)CC3)ncc2F)cc1NC(C)C.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[[4-[4-[[4-[4-(ethylideneamino)-3-fluoro-5-(propan-2-ylamino)phenyl]-5-fluoropyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-1-yl]methyl]piperidin-1-yl]azetidin-1-yl]-6-fluoroisoindole-1,3-dione?

The InChIKey is LBSKZZBRDCJCFU-WISJYWGRSA-N. The full InChI is InChI=1S/C47H58F3N11O6S/c1-4-51-43-36(49)19-29(20-38(43)53-27(2)3)42-37(50)23-52-47(56-42)54-30-9-17-60(18-10-30)68(66,67)32-11-13-57(14-12-32)24-28-7-15-58(16-8-28)31-25-59(26-31)40-22-34-33(21-35(40)48)45(64)61(46(34)65)39-5-6-41(62)55-44(39)63/h4,19-23,27-28,30-32,39,53H,5-18,24-26H2,1-3H3,(H,52,54,56)(H,55,62,63)/b51-4+.

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[[4-[4-[[4-[4-(ethylideneamino)-3-fluoro-5-(propan-2-ylamino)phenyl]-5-fluoropyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-1-yl]methyl]piperidin-1-yl]azetidin-1-yl]-6-fluoroisoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[[4-[4-[[4-[4-(ethylideneamino)-3-fluoro-5-(propan-2-ylamino)phenyl]-5-fluoropyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-1-yl]methyl]piperidin-1-yl]azetidin-1-yl]-6-fluoroisoindole-1,3-dione has a molecular weight of 962.11 g/mol, XLogP of 4.78, 13 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[3-[4-[[4-[4-[[4-[4-(ethylideneamino)-3-fluoro-5-(propan-2-ylamino)phenyl]-5-fluoropyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidin-1-yl]methyl]piperidin-1-yl]azetidin-1-yl]-6-fluoroisoindole-1,3-dione is sourced from PubChem (CID 170777593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).