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

C24H27FN8O2 — CID 53476270

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

6-[[2-[4-(4-aminopiperidin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one (PubChem CID 53476270) has the molecular formula C24H27FN8O2 and a molecular weight of 478.53 g/mol. Its IUPAC name is 6-[[2-[4-(4-aminopiperidin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one.

Molecular Properties

• Compound Name: 6-[[2-[4-(4-aminopiperidin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
• PubChem CID: 53476270
• Molecular Formula: C24H27FN8O2
• Molecular Weight: 478.53 g/mol
• Exact Mass: 478.22
• IUPAC Name: 6-[[2-[4-(4-aminopiperidin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one
• SMILES: CC1(C)Oc2ccc(Nc3nc(Nc4ccc(N5CCC(N)CC5)cc4)ncc3F)nc2NC1=O
• InChI: InChI=1S/C24H27FN8O2/c1-24(2)22(34)31-21-18(35-24)7-8-19(30-21)29-20-17(25)13-27-23(32-20)28-15-3-5-16(6-4-15)33-11-9-14(26)10-12-33/h3-8,13-14H,9-12,26H2,1-2H3,(H3,27,28,29,30,31,32,34)
• InChIKey: HTEHNNMBXLAURT-UHFFFAOYSA-N
• XLogP: 3.53
• TPSA: 130.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.53
LogP ≤ 5	3.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[[2-[4-(4-aminopiperidin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one (CID 53476270) is 6-[[2-[4-(4-aminopiperidin-1-yl)anilino]-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-[4-(4-aminopiperidin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one?

The canonical SMILES for 6-[[2-[4-(4-aminopiperidin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one is CC1(C)Oc2ccc(Nc3nc(Nc4ccc(N5CCC(N)CC5)cc4)ncc3F)nc2NC1=O.

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

The InChIKey is HTEHNNMBXLAURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN8O2/c1-24(2)22(34)31-21-18(35-24)7-8-19(30-21)29-20-17(25)13-27-23(32-20)28-15-3-5-16(6-4-15)33-11-9-14(26)10-12-33/h3-8,13-14H,9-12,26H2,1-2H3,(H3,27,28,29,30,31,32,34).

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

6-[[2-[4-(4-aminopiperidin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one has a molecular weight of 478.53 g/mol, XLogP of 3.53, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[2-[4-(4-aminopiperidin-1-yl)anilino]-5-fluoropyrimidin-4-yl]amino]-2,2-dimethyl-4H-pyrido[3,2-b][1,4]oxazin-3-one is sourced from PubChem (CID 53476270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).