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

C26H29FN8O2 — CID 59405670

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

4-(cyclopropylmethyl)-6-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 59405670) has the molecular formula C26H29FN8O2 and a molecular weight of 504.57 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-6-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

• Compound Name: 4-(cyclopropylmethyl)-6-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]pyrido[3,2-b][1,4]oxazin-3-one
• PubChem CID: 59405670
• Molecular Formula: C26H29FN8O2
• Molecular Weight: 504.57 g/mol
• Exact Mass: 504.24
• IUPAC Name: 4-(cyclopropylmethyl)-6-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]pyrido[3,2-b][1,4]oxazin-3-one
• SMILES: CN1CCN(c2cccc(Nc3ncc(F)c(Nc4ccc5c(n4)N(CC4CC4)C(=O)CO5)n3)c2)CC1
• InChI: InChI=1S/C26H29FN8O2/c1-33-9-11-34(12-10-33)19-4-2-3-18(13-19)29-26-28-14-20(27)24(32-26)30-22-8-7-21-25(31-22)35(15-17-5-6-17)23(36)16-37-21/h2-4,7-8,13-14,17H,5-6,9-12,15-16H2,1H3,(H2,28,29,30,31,32)
• InChIKey: KFYOMBAZFZUCBH-UHFFFAOYSA-N
• XLogP: 3.39
• TPSA: 98.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.57
LogP ≤ 5	3.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-(cyclopropylmethyl)-6-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]pyrido[3,2-b][1,4]oxazin-3-one (CID 59405670) is 4-(cyclopropylmethyl)-6-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]pyrido[3,2-b][1,4]oxazin-3-one.

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

The canonical SMILES for 4-(cyclopropylmethyl)-6-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]pyrido[3,2-b][1,4]oxazin-3-one is CN1CCN(c2cccc(Nc3ncc(F)c(Nc4ccc5c(n4)N(CC4CC4)C(=O)CO5)n3)c2)CC1.

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

The InChIKey is KFYOMBAZFZUCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN8O2/c1-33-9-11-34(12-10-33)19-4-2-3-18(13-19)29-26-28-14-20(27)24(32-26)30-22-8-7-21-25(31-22)35(15-17-5-6-17)23(36)16-37-21/h2-4,7-8,13-14,17H,5-6,9-12,15-16H2,1H3,(H2,28,29,30,31,32).

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

4-(cyclopropylmethyl)-6-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 504.57 g/mol, XLogP of 3.39, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(cyclopropylmethyl)-6-[[5-fluoro-2-[3-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 59405670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).