6-[[5-fluoro-2-[[6-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one

C24H27FN8O3 — CID 58465117

About 6-[[5-fluoro-2-[[6-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one

6-[[5-fluoro-2-[[6-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 58465117) has the molecular formula C24H27FN8O3 and a molecular weight of 494.53 g/mol. Its IUPAC name is 6-[[5-fluoro-2-[[6-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

• Compound Name: 6-[[5-fluoro-2-[[6-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
• PubChem CID: 58465117
• Molecular Formula: C24H27FN8O3
• Molecular Weight: 494.53 g/mol
• Exact Mass: 494.22
• IUPAC Name: 6-[[5-fluoro-2-[[6-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
• SMILES: CN(C[C@@H]1CCCO1)c1ccc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cn1
• InChI: InChI=1S/C24H27FN8O3/c1-24(2)22(34)31-21-17(36-24)7-8-18(30-21)29-20-16(25)12-27-23(32-20)28-14-6-9-19(26-11-14)33(3)13-15-5-4-10-35-15/h6-9,11-12,15H,4-5,10,13H2,1-3H3,(H3,27,28,29,30,31,32,34)/t15-/m0/s1
• InChIKey: KQKZVNQCBYTLAB-HNNXBMFYSA-N
• XLogP: 3.62
• TPSA: 126.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.53
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[[5-fluoro-2-[[6-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?

The IUPAC name of 6-[[5-fluoro-2-[[6-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one (CID 58465117) is 6-[[5-fluoro-2-[[6-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one.

What is the SMILES notation for 6-[[5-fluoro-2-[[6-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?

The canonical SMILES for 6-[[5-fluoro-2-[[6-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one is CN(C[C@@H]1CCCO1)c1ccc(Nc2ncc(F)c(Nc3ccc4c(n3)NC(=O)C(C)(C)O4)n2)cn1.

What is the InChIKey of 6-[[5-fluoro-2-[[6-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?

The InChIKey is KQKZVNQCBYTLAB-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H27FN8O3/c1-24(2)22(34)31-21-17(36-24)7-8-18(30-21)29-20-16(25)12-27-23(32-20)28-14-6-9-19(26-11-14)33(3)13-15-5-4-10-35-15/h6-9,11-12,15H,4-5,10,13H2,1-3H3,(H3,27,28,29,30,31,32,34)/t15-/m0/s1.

What are the key properties of 6-[[5-fluoro-2-[[6-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?

6-[[5-fluoro-2-[[6-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 494.53 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-fluoro-2-[[6-[methyl-[[(2S)-oxolan-2-yl]methyl]amino]-3-pyridinyl]amino]pyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 58465117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).