1-[4-[3-[(2S)-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]-2-methylpiperazin-1-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione

C41H46FN11O4 — CID 177364180

About 1-[4-[3-[(2S)-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]-2-methylpiperazin-1-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione

1-[4-[3-[(2S)-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]-2-methylpiperazin-1-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione (PubChem CID 177364180) has the molecular formula C41H46FN11O4 and a molecular weight of 775.89 g/mol. Its IUPAC name is 1-[4-[3-[(2S)-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]-2-methylpiperazin-1-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione.

Molecular Properties

• Compound Name: 1-[4-[3-[(2S)-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]-2-methylpiperazin-1-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
• PubChem CID: 177364180
• Molecular Formula: C41H46FN11O4
• Molecular Weight: 775.89 g/mol
• Exact Mass: 775.37
• IUPAC Name: 1-[4-[3-[(2S)-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]-2-methylpiperazin-1-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione
• SMILES: Cc1c(N2CCc3cnc(Nc4ccc(CC(=O)N5CCN(C6CN(c7ccc(N8CCC(=O)NC8=O)cc7)C6)[C@@H](C)C5)c(F)c4)nc3C2)cnc2c1NCCO2
• InChI: InChI=1S/C41H46FN11O4/c1-25-21-50(14-15-52(25)32-22-51(23-32)30-5-7-31(8-6-30)53-13-10-36(54)48-41(53)56)37(55)17-27-3-4-29(18-33(27)42)46-40-45-19-28-9-12-49(24-34(28)47-40)35-20-44-39-38(26(35)2)43-11-16-57-39/h3-8,18-20,25,32,43H,9-17,21-24H2,1-2H3,(H,45,46,47)(H,48,54,56)/t25-/m0/s1
• InChIKey: KKRJFBAHPYJNHU-VWLOTQADSA-N
• XLogP: 3.84
• 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	3.84
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-[(2S)-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]-2-methylpiperazin-1-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?

The IUPAC name of 1-[4-[3-[(2S)-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]-2-methylpiperazin-1-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione (CID 177364180) is 1-[4-[3-[(2S)-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]-2-methylpiperazin-1-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione.

What is the SMILES notation for 1-[4-[3-[(2S)-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]-2-methylpiperazin-1-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?

The canonical SMILES for 1-[4-[3-[(2S)-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]-2-methylpiperazin-1-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione is Cc1c(N2CCc3cnc(Nc4ccc(CC(=O)N5CCN(C6CN(c7ccc(N8CCC(=O)NC8=O)cc7)C6)[C@@H](C)C5)c(F)c4)nc3C2)cnc2c1NCCO2.

What is the InChIKey of 1-[4-[3-[(2S)-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]-2-methylpiperazin-1-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?

The InChIKey is KKRJFBAHPYJNHU-VWLOTQADSA-N. The full InChI is InChI=1S/C41H46FN11O4/c1-25-21-50(14-15-52(25)32-22-51(23-32)30-5-7-31(8-6-30)53-13-10-36(54)48-41(53)56)37(55)17-27-3-4-29(18-33(27)42)46-40-45-19-28-9-12-49(24-34(28)47-40)35-20-44-39-38(26(35)2)43-11-16-57-39/h3-8,18-20,25,32,43H,9-17,21-24H2,1-2H3,(H,45,46,47)(H,48,54,56)/t25-/m0/s1.

What are the key properties of 1-[4-[3-[(2S)-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]-2-methylpiperazin-1-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione?

1-[4-[3-[(2S)-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]-2-methylpiperazin-1-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione has a molecular weight of 775.89 g/mol, XLogP of 3.84, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-[(2S)-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]-2-methylpiperazin-1-yl]azetidin-1-yl]phenyl]-1,3-diazinane-2,4-dione is sourced from PubChem (CID 177364180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).