6-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-[(4-methoxyphenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one

C30H31FN8O3 — CID 59405605

About 6-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-[(4-methoxyphenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one

6-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-[(4-methoxyphenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 59405605) has the molecular formula C30H31FN8O3 and a molecular weight of 570.63 g/mol. Its IUPAC name is 6-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-[(4-methoxyphenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

• Compound Name: 6-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-[(4-methoxyphenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one
• PubChem CID: 59405605
• Molecular Formula: C30H31FN8O3
• Molecular Weight: 570.63 g/mol
• Exact Mass: 570.25
• IUPAC Name: 6-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-[(4-methoxyphenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one
• SMILES: COc1ccc(CN2C(=O)COc3ccc(Nc4nc(Nc5cccc(N6CCN(C)CC6)c5)ncc4F)nc32)cc1
• InChI: InChI=1S/C30H31FN8O3/c1-37-12-14-38(15-13-37)22-5-3-4-21(16-22)33-30-32-17-24(31)28(36-30)34-26-11-10-25-29(35-26)39(27(40)19-42-25)18-20-6-8-23(41-2)9-7-20/h3-11,16-17H,12-15,18-19H2,1-2H3,(H2,32,33,34,35,36)
• InChIKey: WTTWTZWTEFRTKE-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 107.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.63
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-[(4-methoxyphenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one?

The IUPAC name of 6-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-[(4-methoxyphenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one (CID 59405605) is 6-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-[(4-methoxyphenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one.

What is the SMILES notation for 6-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-[(4-methoxyphenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one?

The canonical SMILES for 6-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-[(4-methoxyphenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one is COc1ccc(CN2C(=O)COc3ccc(Nc4nc(Nc5cccc(N6CCN(C)CC6)c5)ncc4F)nc32)cc1.

What is the InChIKey of 6-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-[(4-methoxyphenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one?

The InChIKey is WTTWTZWTEFRTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN8O3/c1-37-12-14-38(15-13-37)22-5-3-4-21(16-22)33-30-32-17-24(31)28(36-30)34-26-11-10-25-29(35-26)39(27(40)19-42-25)18-20-6-8-23(41-2)9-7-20/h3-11,16-17H,12-15,18-19H2,1-2H3,(H2,32,33,34,35,36).

What are the key properties of 6-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-[(4-methoxyphenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one?

6-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-[(4-methoxyphenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 570.63 g/mol, XLogP of 4.18, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-[(4-methoxyphenyl)methyl]pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 59405605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).