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)pyrido[3,4-d]pyridazin-4-yl]-2-methylazetidin-3-yl]-1,1-dioxo-1,4-thiazinan-4-yl]isoindole-1,3-dione

C45H49FN12O8S — CID 166465470

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)pyrido[3,4-d]pyridazin-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)pyrido[3,4-d]pyridazin-4-yl]-2-methylazetidin-3-yl]-1,1-dioxo-1,4-thiazinan-4-yl]isoindole-1,3-dione (PubChem CID 166465470) has the molecular formula C45H49FN12O8S and a molecular weight of 937.03 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)pyrido[3,4-d]pyridazin-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)pyrido[3,4-d]pyridazin-4-yl]-2-methylazetidin-3-yl]-1,1-dioxo-1,4-thiazinan-4-yl]isoindole-1,3-dione
• PubChem CID: 166465470
• Molecular Formula: C45H49FN12O8S
• Molecular Weight: 937.03 g/mol
• Exact Mass: 936.35
• 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)pyrido[3,4-d]pyridazin-4-yl]-2-methylazetidin-3-yl]-1,1-dioxo-1,4-thiazinan-4-yl]isoindole-1,3-dione
• SMILES: C=CC(=O)N1CCCC1c1nnc(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/C45H49FN12O8S/c1-4-39(60)56-14-5-6-32(56)40-27-19-37(49-36-11-13-47-45(50-36)55-15-12-34(66-3)31(46)22-55)48-20-29(27)41(53-52-40)57-21-30(24(57)2)35-23-54(16-17-67(35,64)65)25-7-8-26-28(18-25)44(63)58(43(26)62)33-9-10-38(59)51-42(33)61/h4,7-8,11,13,18-20,24,30-35H,1,5-6,9-10,12,14-17,21-23H2,2-3H3,(H,51,59,61)(H,47,48,49,50)/t24?,30?,31-,32?,33?,34+,35?/m0/s1
• InChIKey: JRPRYFZZBSARMX-SXECGHOFSA-N
• XLogP: 2.50
• TPSA: 233.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	937.03
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

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)pyrido[3,4-d]pyridazin-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)pyrido[3,4-d]pyridazin-4-yl]-2-methylazetidin-3-yl]-1,1-dioxo-1,4-thiazinan-4-yl]isoindole-1,3-dione (CID 166465470) 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)pyrido[3,4-d]pyridazin-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)pyrido[3,4-d]pyridazin-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)pyrido[3,4-d]pyridazin-4-yl]-2-methylazetidin-3-yl]-1,1-dioxo-1,4-thiazinan-4-yl]isoindole-1,3-dione is C=CC(=O)N1CCCC1c1nnc(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)pyrido[3,4-d]pyridazin-4-yl]-2-methylazetidin-3-yl]-1,1-dioxo-1,4-thiazinan-4-yl]isoindole-1,3-dione?

The InChIKey is JRPRYFZZBSARMX-SXECGHOFSA-N. The full InChI is InChI=1S/C45H49FN12O8S/c1-4-39(60)56-14-5-6-32(56)40-27-19-37(49-36-11-13-47-45(50-36)55-15-12-34(66-3)31(46)22-55)48-20-29(27)41(53-52-40)57-21-30(24(57)2)35-23-54(16-17-67(35,64)65)25-7-8-26-28(18-25)44(63)58(43(26)62)33-9-10-38(59)51-42(33)61/h4,7-8,11,13,18-20,24,30-35H,1,5-6,9-10,12,14-17,21-23H2,2-3H3,(H,51,59,61)(H,47,48,49,50)/t24?,30?,31-,32?,33?,34+,35?/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)pyrido[3,4-d]pyridazin-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)pyrido[3,4-d]pyridazin-4-yl]-2-methylazetidin-3-yl]-1,1-dioxo-1,4-thiazinan-4-yl]isoindole-1,3-dione has a molecular weight of 937.03 g/mol, XLogP of 2.50, 10 rotatable bonds, 2 hydrogen bond donors, and 17 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)pyrido[3,4-d]pyridazin-4-yl]-2-methylazetidin-3-yl]-1,1-dioxo-1,4-thiazinan-4-yl]isoindole-1,3-dione is sourced from PubChem (CID 166465470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).