1-[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]-2-methylphenyl]-1,3-diazinane-2,4-dione

C41H46FN11O4 — CID 177362648

About 1-[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]-2-methylphenyl]-1,3-diazinane-2,4-dione

1-[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]-2-methylphenyl]-1,3-diazinane-2,4-dione (PubChem CID 177362648) has the molecular formula C41H46FN11O4 and a molecular weight of 775.89 g/mol. Its IUPAC name is 1-[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]-2-methylphenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[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]-2-methylphenyl]-1,3-diazinane-2,4-dione
• PubChem CID: 177362648
• Molecular Formula: C41H46FN11O4
• Molecular Weight: 775.89 g/mol
• Exact Mass: 775.37
• IUPAC Name: 1-[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]-2-methylphenyl]-1,3-diazinane-2,4-dione
• SMILES: Cc1cc(N2CC(N3CCN(C(=O)Cc4ccc(Nc5ncc6c(n5)CN(c5cnc7c(c5C)NCCO7)CC6)cc4F)CC3)C2)ccc1N1CCC(=O)NC1=O
• InChI: InChI=1S/C41H46FN11O4/c1-25-17-30(5-6-34(25)53-11-8-36(54)48-41(53)56)52-22-31(23-52)49-12-14-50(15-13-49)37(55)18-27-3-4-29(19-32(27)42)46-40-45-20-28-7-10-51(24-33(28)47-40)35-21-44-39-38(26(35)2)43-9-16-57-39/h3-6,17,19-21,31,43H,7-16,18,22-24H2,1-2H3,(H,45,46,47)(H,48,54,56)
• InChIKey: JSYPODLVWHNFHS-UHFFFAOYSA-N
• XLogP: 3.76
• TPSA: 151.40 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	775.89
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[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]-2-methylphenyl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[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]-2-methylphenyl]-1,3-diazinane-2,4-dione (CID 177362648) is 1-[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]-2-methylphenyl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[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]-2-methylphenyl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[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]-2-methylphenyl]-1,3-diazinane-2,4-dione is Cc1cc(N2CC(N3CCN(C(=O)Cc4ccc(Nc5ncc6c(n5)CN(c5cnc7c(c5C)NCCO7)CC6)cc4F)CC3)C2)ccc1N1CCC(=O)NC1=O.

What is the InChIKey of 1-[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]-2-methylphenyl]-1,3-diazinane-2,4-dione?

The InChIKey is JSYPODLVWHNFHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46FN11O4/c1-25-17-30(5-6-34(25)53-11-8-36(54)48-41(53)56)52-22-31(23-52)49-12-14-50(15-13-49)37(55)18-27-3-4-29(19-32(27)42)46-40-45-20-28-7-10-51(24-33(28)47-40)35-21-44-39-38(26(35)2)43-9-16-57-39/h3-6,17,19-21,31,43H,7-16,18,22-24H2,1-2H3,(H,45,46,47)(H,48,54,56).

What are the key properties of 1-[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]-2-methylphenyl]-1,3-diazinane-2,4-dione?

1-[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]-2-methylphenyl]-1,3-diazinane-2,4-dione has a molecular weight of 775.89 g/mol, XLogP of 3.76, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[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]-2-methylphenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 177362648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).