4-(2-fluoroethyl)-7-[[5-fluoro-4-phenyl-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2,2-dimethylpyrido[3,2-b][1,4]oxazin-3-one

C30H37F2N7O2 — CID 87535208

About 4-(2-fluoroethyl)-7-[[5-fluoro-4-phenyl-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2,2-dimethylpyrido[3,2-b][1,4]oxazin-3-one

4-(2-fluoroethyl)-7-[[5-fluoro-4-phenyl-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2,2-dimethylpyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 87535208) has the molecular formula C30H37F2N7O2 and a molecular weight of 565.67 g/mol. Its IUPAC name is 4-(2-fluoroethyl)-7-[[5-fluoro-4-phenyl-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2,2-dimethylpyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

• Compound Name: 4-(2-fluoroethyl)-7-[[5-fluoro-4-phenyl-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2,2-dimethylpyrido[3,2-b][1,4]oxazin-3-one
• PubChem CID: 87535208
• Molecular Formula: C30H37F2N7O2
• Molecular Weight: 565.67 g/mol
• Exact Mass: 565.30
• IUPAC Name: 4-(2-fluoroethyl)-7-[[5-fluoro-4-phenyl-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2,2-dimethylpyrido[3,2-b][1,4]oxazin-3-one
• SMILES: CC1(C)CC(Nc2nc(Nc3cnc4c(c3)OC(C)(C)C(=O)N4CCF)nc(-c3ccccc3)c2F)CC(C)(C)N1
• InChI: InChI=1S/C30H37F2N7O2/c1-28(2)15-20(16-29(3,4)38-28)34-24-22(32)23(18-10-8-7-9-11-18)36-27(37-24)35-19-14-21-25(33-17-19)39(13-12-31)26(40)30(5,6)41-21/h7-11,14,17,20,38H,12-13,15-16H2,1-6H3,(H2,34,35,36,37)
• InChIKey: BWRXXJOYHYBUKQ-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 104.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.67
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoroethyl)-7-[[5-fluoro-4-phenyl-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2,2-dimethylpyrido[3,2-b][1,4]oxazin-3-one?

The IUPAC name of 4-(2-fluoroethyl)-7-[[5-fluoro-4-phenyl-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2,2-dimethylpyrido[3,2-b][1,4]oxazin-3-one (CID 87535208) is 4-(2-fluoroethyl)-7-[[5-fluoro-4-phenyl-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2,2-dimethylpyrido[3,2-b][1,4]oxazin-3-one.

What is the SMILES notation for 4-(2-fluoroethyl)-7-[[5-fluoro-4-phenyl-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2,2-dimethylpyrido[3,2-b][1,4]oxazin-3-one?

The canonical SMILES for 4-(2-fluoroethyl)-7-[[5-fluoro-4-phenyl-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2,2-dimethylpyrido[3,2-b][1,4]oxazin-3-one is CC1(C)CC(Nc2nc(Nc3cnc4c(c3)OC(C)(C)C(=O)N4CCF)nc(-c3ccccc3)c2F)CC(C)(C)N1.

What is the InChIKey of 4-(2-fluoroethyl)-7-[[5-fluoro-4-phenyl-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2,2-dimethylpyrido[3,2-b][1,4]oxazin-3-one?

The InChIKey is BWRXXJOYHYBUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37F2N7O2/c1-28(2)15-20(16-29(3,4)38-28)34-24-22(32)23(18-10-8-7-9-11-18)36-27(37-24)35-19-14-21-25(33-17-19)39(13-12-31)26(40)30(5,6)41-21/h7-11,14,17,20,38H,12-13,15-16H2,1-6H3,(H2,34,35,36,37).

What are the key properties of 4-(2-fluoroethyl)-7-[[5-fluoro-4-phenyl-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2,2-dimethylpyrido[3,2-b][1,4]oxazin-3-one?

4-(2-fluoroethyl)-7-[[5-fluoro-4-phenyl-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2,2-dimethylpyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 565.67 g/mol, XLogP of 5.62, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-fluoroethyl)-7-[[5-fluoro-4-phenyl-6-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-2,2-dimethylpyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 87535208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).