3-[4-[4-[1-[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]pyrrolidin-3-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione

C42H47FN10O4 — CID 177362488

About 3-[4-[4-[1-[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]pyrrolidin-3-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione

3-[4-[4-[1-[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]pyrrolidin-3-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione (PubChem CID 177362488) has the molecular formula C42H47FN10O4 and a molecular weight of 774.90 g/mol. Its IUPAC name is 3-[4-[4-[1-[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]pyrrolidin-3-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4-[4-[1-[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]pyrrolidin-3-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione
• PubChem CID: 177362488
• Molecular Formula: C42H47FN10O4
• Molecular Weight: 774.90 g/mol
• Exact Mass: 774.38
• IUPAC Name: 3-[4-[4-[1-[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]pyrrolidin-3-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione
• SMILES: Cc1c(N2CCc3cnc(Nc4ccc(CC(=O)N5CCC(N6CCN(c7ccc(C8CCC(=O)NC8=O)cc7)CC6)C5)c(F)c4)nc3C2)cnc2c1NCCO2
• InChI: InChI=1S/C42H47FN10O4/c1-26-36(23-45-41-39(26)44-12-19-57-41)52-13-10-29-22-46-42(48-35(29)25-52)47-30-5-2-28(34(43)21-30)20-38(55)53-14-11-32(24-53)51-17-15-50(16-18-51)31-6-3-27(4-7-31)33-8-9-37(54)49-40(33)56/h2-7,21-23,32-33,44H,8-20,24-25H2,1H3,(H,46,47,48)(H,49,54,56)
• InChIKey: BHGIYGNFKKPXDJ-UHFFFAOYSA-N
• XLogP: 3.92
• 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	774.90
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-[1-[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]pyrrolidin-3-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione?

The IUPAC name of 3-[4-[4-[1-[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]pyrrolidin-3-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione (CID 177362488) is 3-[4-[4-[1-[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]pyrrolidin-3-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4-[4-[1-[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]pyrrolidin-3-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione?

The canonical SMILES for 3-[4-[4-[1-[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]pyrrolidin-3-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione is Cc1c(N2CCc3cnc(Nc4ccc(CC(=O)N5CCC(N6CCN(c7ccc(C8CCC(=O)NC8=O)cc7)CC6)C5)c(F)c4)nc3C2)cnc2c1NCCO2.

What is the InChIKey of 3-[4-[4-[1-[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]pyrrolidin-3-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione?

The InChIKey is BHGIYGNFKKPXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47FN10O4/c1-26-36(23-45-41-39(26)44-12-19-57-41)52-13-10-29-22-46-42(48-35(29)25-52)47-30-5-2-28(34(43)21-30)20-38(55)53-14-11-32(24-53)51-17-15-50(16-18-51)31-6-3-27(4-7-31)33-8-9-37(54)49-40(33)56/h2-7,21-23,32-33,44H,8-20,24-25H2,1H3,(H,46,47,48)(H,49,54,56).

What are the key properties of 3-[4-[4-[1-[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]pyrrolidin-3-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione?

3-[4-[4-[1-[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]pyrrolidin-3-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione has a molecular weight of 774.90 g/mol, XLogP of 3.92, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-[1-[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]pyrrolidin-3-yl]piperazin-1-yl]phenyl]piperidine-2,6-dione is sourced from PubChem (CID 177362488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).