2-(2,6-dioxopiperidin-3-yl)-5-[2-[1-[7-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-(1-prop-2-enoylpyrrolidin-2-yl)-2,6-naphthyridin-4-yl]-2-methylazetidin-3-yl]-1,1-dioxo-1,4-thiazinan-4-yl]isoindole-1,3-dione

C46H50FN11O8S — CID 166465620

About 2-(2,6-dioxopiperidin-3-yl)-5-[2-[1-[7-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-(1-prop-2-enoylpyrrolidin-2-yl)-2,6-naphthyridin-4-yl]-2-methylazetidin-3-yl]-1,1-dioxo-1,4-thiazinan-4-yl]isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-5-[2-[1-[7-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-(1-prop-2-enoylpyrrolidin-2-yl)-2,6-naphthyridin-4-yl]-2-methylazetidin-3-yl]-1,1-dioxo-1,4-thiazinan-4-yl]isoindole-1,3-dione (PubChem CID 166465620) has the molecular formula C46H50FN11O8S and a molecular weight of 936.04 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[1-[7-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-(1-prop-2-enoylpyrrolidin-2-yl)-2,6-naphthyridin-4-yl]-2-methylazetidin-3-yl]-1,1-dioxo-1,4-thiazinan-4-yl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-(2,6-dioxopiperidin-3-yl)-5-[2-[1-[7-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-(1-prop-2-enoylpyrrolidin-2-yl)-2,6-naphthyridin-4-yl]-2-methylazetidin-3-yl]-1,1-dioxo-1,4-thiazinan-4-yl]isoindole-1,3-dione
• PubChem CID: 166465620
• Molecular Formula: C46H50FN11O8S
• Molecular Weight: 936.04 g/mol
• Exact Mass: 935.35
• IUPAC Name: 2-(2,6-dioxopiperidin-3-yl)-5-[2-[1-[7-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-(1-prop-2-enoylpyrrolidin-2-yl)-2,6-naphthyridin-4-yl]-2-methylazetidin-3-yl]-1,1-dioxo-1,4-thiazinan-4-yl]isoindole-1,3-dione
• SMILES: C=CC(=O)N1CCCC1c1ncc(N2CC(C3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CCS3(=O)=O)C2C)c2cnc(Nc3ccnc(N4CC[C@@H](OC)[C@@H](F)C4)n3)cc12
• InChI: InChI=1S/C46H50FN11O8S/c1-4-41(60)56-14-5-6-33(56)42-28-19-39(51-38-11-13-48-46(52-38)55-15-12-36(66-3)32(47)23-55)49-20-30(28)35(21-50-42)57-22-31(25(57)2)37-24-54(16-17-67(37,64)65)26-7-8-27-29(18-26)45(63)58(44(27)62)34-9-10-40(59)53-43(34)61/h4,7-8,11,13,18-21,25,31-34,36-37H,1,5-6,9-10,12,14-17,22-24H2,2-3H3,(H,53,59,61)(H,48,49,51,52)/t25?,31?,32-,33?,34?,36+,37?/m0/s1
• InChIKey: LWFFDUAIGNTYJY-KIFORJHSSA-N
• XLogP: 3.11
• TPSA: 220.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.04
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_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-[2-[1-[7-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-(1-prop-2-enoylpyrrolidin-2-yl)-2,6-naphthyridin-4-yl]-2-methylazetidin-3-yl]-1,1-dioxo-1,4-thiazinan-4-yl]isoindole-1,3-dione?

The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[1-[7-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-(1-prop-2-enoylpyrrolidin-2-yl)-2,6-naphthyridin-4-yl]-2-methylazetidin-3-yl]-1,1-dioxo-1,4-thiazinan-4-yl]isoindole-1,3-dione (CID 166465620) is 2-(2,6-dioxopiperidin-3-yl)-5-[2-[1-[7-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-(1-prop-2-enoylpyrrolidin-2-yl)-2,6-naphthyridin-4-yl]-2-methylazetidin-3-yl]-1,1-dioxo-1,4-thiazinan-4-yl]isoindole-1,3-dione.

What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[1-[7-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-(1-prop-2-enoylpyrrolidin-2-yl)-2,6-naphthyridin-4-yl]-2-methylazetidin-3-yl]-1,1-dioxo-1,4-thiazinan-4-yl]isoindole-1,3-dione?

The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[1-[7-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-(1-prop-2-enoylpyrrolidin-2-yl)-2,6-naphthyridin-4-yl]-2-methylazetidin-3-yl]-1,1-dioxo-1,4-thiazinan-4-yl]isoindole-1,3-dione is C=CC(=O)N1CCCC1c1ncc(N2CC(C3CN(c4ccc5c(c4)C(=O)N(C4CCC(=O)NC4=O)C5=O)CCS3(=O)=O)C2C)c2cnc(Nc3ccnc(N4CC[C@@H](OC)[C@@H](F)C4)n3)cc12.

What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[1-[7-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-(1-prop-2-enoylpyrrolidin-2-yl)-2,6-naphthyridin-4-yl]-2-methylazetidin-3-yl]-1,1-dioxo-1,4-thiazinan-4-yl]isoindole-1,3-dione?

The InChIKey is LWFFDUAIGNTYJY-KIFORJHSSA-N. The full InChI is InChI=1S/C46H50FN11O8S/c1-4-41(60)56-14-5-6-33(56)42-28-19-39(51-38-11-13-48-46(52-38)55-15-12-36(66-3)32(47)23-55)49-20-30(28)35(21-50-42)57-22-31(25(57)2)37-24-54(16-17-67(37,64)65)26-7-8-27-29(18-26)45(63)58(44(27)62)34-9-10-40(59)53-43(34)61/h4,7-8,11,13,18-21,25,31-34,36-37H,1,5-6,9-10,12,14-17,22-24H2,2-3H3,(H,53,59,61)(H,48,49,51,52)/t25?,31?,32-,33?,34?,36+,37?/m0/s1.

What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[2-[1-[7-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-(1-prop-2-enoylpyrrolidin-2-yl)-2,6-naphthyridin-4-yl]-2-methylazetidin-3-yl]-1,1-dioxo-1,4-thiazinan-4-yl]isoindole-1,3-dione?

2-(2,6-dioxopiperidin-3-yl)-5-[2-[1-[7-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-(1-prop-2-enoylpyrrolidin-2-yl)-2,6-naphthyridin-4-yl]-2-methylazetidin-3-yl]-1,1-dioxo-1,4-thiazinan-4-yl]isoindole-1,3-dione has a molecular weight of 936.04 g/mol, XLogP of 3.11, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,6-dioxopiperidin-3-yl)-5-[2-[1-[7-[[2-[(3S,4R)-3-fluoro-4-methoxypiperidin-1-yl]pyrimidin-4-yl]amino]-1-(1-prop-2-enoylpyrrolidin-2-yl)-2,6-naphthyridin-4-yl]-2-methylazetidin-3-yl]-1,1-dioxo-1,4-thiazinan-4-yl]isoindole-1,3-dione is sourced from PubChem (CID 166465620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).