6-[[2-amino-6-[4-(4,4-difluoropiperidin-1-yl)phenyl]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one

C24H24F3N7O2 — CID 150756453

About 6-[[2-amino-6-[4-(4,4-difluoropiperidin-1-yl)phenyl]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one

6-[[2-amino-6-[4-(4,4-difluoropiperidin-1-yl)phenyl]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 150756453) has the molecular formula C24H24F3N7O2 and a molecular weight of 499.50 g/mol. Its IUPAC name is 6-[[2-amino-6-[4-(4,4-difluoropiperidin-1-yl)phenyl]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

• Compound Name: 6-[[2-amino-6-[4-(4,4-difluoropiperidin-1-yl)phenyl]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
• PubChem CID: 150756453
• Molecular Formula: C24H24F3N7O2
• Molecular Weight: 499.50 g/mol
• Exact Mass: 499.19
• IUPAC Name: 6-[[2-amino-6-[4-(4,4-difluoropiperidin-1-yl)phenyl]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
• SMILES: CC1(C)Oc2ccc(Nc3nc(N)nc(-c4ccc(N5CCC(F)(F)CC5)cc4)c3F)nc2NC1=O
• InChI: InChI=1S/C24H24F3N7O2/c1-23(2)21(35)32-19-15(36-23)7-8-16(29-19)30-20-17(25)18(31-22(28)33-20)13-3-5-14(6-4-13)34-11-9-24(26,27)10-12-34/h3-8H,9-12H2,1-2H3,(H4,28,29,30,31,32,33,35)
• InChIKey: JWYDLWXWYUUTDD-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 118.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.50
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[[2-amino-6-[4-(4,4-difluoropiperidin-1-yl)phenyl]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?

The IUPAC name of 6-[[2-amino-6-[4-(4,4-difluoropiperidin-1-yl)phenyl]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one (CID 150756453) is 6-[[2-amino-6-[4-(4,4-difluoropiperidin-1-yl)phenyl]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one.

What is the SMILES notation for 6-[[2-amino-6-[4-(4,4-difluoropiperidin-1-yl)phenyl]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?

The canonical SMILES for 6-[[2-amino-6-[4-(4,4-difluoropiperidin-1-yl)phenyl]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one is CC1(C)Oc2ccc(Nc3nc(N)nc(-c4ccc(N5CCC(F)(F)CC5)cc4)c3F)nc2NC1=O.

What is the InChIKey of 6-[[2-amino-6-[4-(4,4-difluoropiperidin-1-yl)phenyl]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?

The InChIKey is JWYDLWXWYUUTDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N7O2/c1-23(2)21(35)32-19-15(36-23)7-8-16(29-19)30-20-17(25)18(31-22(28)33-20)13-3-5-14(6-4-13)34-11-9-24(26,27)10-12-34/h3-8H,9-12H2,1-2H3,(H4,28,29,30,31,32,33,35).

What are the key properties of 6-[[2-amino-6-[4-(4,4-difluoropiperidin-1-yl)phenyl]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?

6-[[2-amino-6-[4-(4,4-difluoropiperidin-1-yl)phenyl]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 499.50 g/mol, XLogP of 4.35, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-amino-6-[4-(4,4-difluoropiperidin-1-yl)phenyl]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 150756453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).