3-[2-fluoro-4-[3-[4-[2-[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione

C41H44F2N10O4 — CID 177363416

About 3-[2-fluoro-4-[3-[4-[2-[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione

3-[2-fluoro-4-[3-[4-[2-[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 177363416) has the molecular formula C41H44F2N10O4 and a molecular weight of 778.87 g/mol. Its IUPAC name is 3-[2-fluoro-4-[3-[4-[2-[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[2-fluoro-4-[3-[4-[2-[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 177363416
• Molecular Formula: C41H44F2N10O4
• Molecular Weight: 778.87 g/mol
• Exact Mass: 778.35
• IUPAC Name: 3-[2-fluoro-4-[3-[4-[2-[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione
• SMILES: Cc1c(N2CCc3cnc(Nc4ccc(CC(=O)N5CCN(C6CN(c7ccc(C8CCC(=O)NC8=O)c(F)c7)C6)CC5)c(F)c4)nc3C2)cnc2c1NCCO2
• InChI: InChI=1S/C41H44F2N10O4/c1-24-35(20-45-40-38(24)44-9-15-57-40)52-10-8-26-19-46-41(48-34(26)23-52)47-27-3-2-25(32(42)17-27)16-37(55)51-13-11-50(12-14-51)29-21-53(22-29)28-4-5-30(33(43)18-28)31-6-7-36(54)49-39(31)56/h2-5,17-20,29,31,44H,6-16,21-23H2,1H3,(H,46,47,48)(H,49,54,56)
• InChIKey: MLEOOWQXOLSSTF-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 148.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.87
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[3-[4-[2-[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[2-fluoro-4-[3-[4-[2-[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione (CID 177363416) is 3-[2-fluoro-4-[3-[4-[2-[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[2-fluoro-4-[3-[4-[2-[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[2-fluoro-4-[3-[4-[2-[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione is Cc1c(N2CCc3cnc(Nc4ccc(CC(=O)N5CCN(C6CN(c7ccc(C8CCC(=O)NC8=O)c(F)c7)C6)CC5)c(F)c4)nc3C2)cnc2c1NCCO2.

What is the InChIKey of 3-[2-fluoro-4-[3-[4-[2-[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione?

The InChIKey is MLEOOWQXOLSSTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H44F2N10O4/c1-24-35(20-45-40-38(24)44-9-15-57-40)52-10-8-26-19-46-41(48-34(26)23-52)47-27-3-2-25(32(42)17-27)16-37(55)51-13-11-50(12-14-51)29-21-53(22-29)28-4-5-30(33(43)18-28)31-6-7-36(54)49-39(31)56/h2-5,17-20,29,31,44H,6-16,21-23H2,1H3,(H,46,47,48)(H,49,54,56).

What are the key properties of 3-[2-fluoro-4-[3-[4-[2-[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione?

3-[2-fluoro-4-[3-[4-[2-[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 778.87 g/mol, XLogP of 3.66, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-fluoro-4-[3-[4-[2-[2-fluoro-4-[[7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]amino]phenyl]acetyl]piperazin-1-yl]azetidin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 177363416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).