3-[3-[[5-bromo-2-[[3-methyl-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one

C23H33BrN8O2 — CID 163206928

About 3-[3-[[5-bromo-2-[[3-methyl-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one

3-[3-[[5-bromo-2-[[3-methyl-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one (PubChem CID 163206928) has the molecular formula C23H33BrN8O2 and a molecular weight of 533.48 g/mol. Its IUPAC name is 3-[3-[[5-bromo-2-[[3-methyl-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one.

Molecular Properties

• Compound Name: 3-[3-[[5-bromo-2-[[3-methyl-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one
• PubChem CID: 163206928
• Molecular Formula: C23H33BrN8O2
• Molecular Weight: 533.48 g/mol
• Exact Mass: 532.19
• IUPAC Name: 3-[3-[[5-bromo-2-[[3-methyl-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one
• SMILES: Cc1nn(C2CCN(C(C)C)CC2)cc1Nc1ncc(Br)c(NCCCN2CC=COC2=O)n1
• InChI: InChI=1S/C23H33BrN8O2/c1-16(2)30-11-6-18(7-12-30)32-15-20(17(3)29-32)27-22-26-14-19(24)21(28-22)25-8-4-9-31-10-5-13-34-23(31)33/h5,13-16,18H,4,6-12H2,1-3H3,(H2,25,26,27,28)
• InChIKey: LNOVRMKAUZIGQX-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.48
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-bromo-2-[[3-methyl-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one?

The IUPAC name of 3-[3-[[5-bromo-2-[[3-methyl-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one (CID 163206928) is 3-[3-[[5-bromo-2-[[3-methyl-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one.

What is the SMILES notation for 3-[3-[[5-bromo-2-[[3-methyl-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one?

The canonical SMILES for 3-[3-[[5-bromo-2-[[3-methyl-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one is Cc1nn(C2CCN(C(C)C)CC2)cc1Nc1ncc(Br)c(NCCCN2CC=COC2=O)n1.

What is the InChIKey of 3-[3-[[5-bromo-2-[[3-methyl-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one?

The InChIKey is LNOVRMKAUZIGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33BrN8O2/c1-16(2)30-11-6-18(7-12-30)32-15-20(17(3)29-32)27-22-26-14-19(24)21(28-22)25-8-4-9-31-10-5-13-34-23(31)33/h5,13-16,18H,4,6-12H2,1-3H3,(H2,25,26,27,28).

What are the key properties of 3-[3-[[5-bromo-2-[[3-methyl-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one?

3-[3-[[5-bromo-2-[[3-methyl-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one has a molecular weight of 533.48 g/mol, XLogP of 4.30, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[5-bromo-2-[[3-methyl-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one is sourced from PubChem (CID 163206928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).