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

C23H35BrN8O2 — CID 167356424

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

3-[3-[[5-bromo-2-[[1-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one (PubChem CID 167356424) has the molecular formula C23H35BrN8O2 and a molecular weight of 535.49 g/mol. Its IUPAC name is 3-[3-[[5-bromo-2-[[1-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: 3-[3-[[5-bromo-2-[[1-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
• PubChem CID: 167356424
• Molecular Formula: C23H35BrN8O2
• Molecular Weight: 535.49 g/mol
• Exact Mass: 534.21
• IUPAC Name: 3-[3-[[5-bromo-2-[[1-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
• SMILES: CC(C)N1CCC(Cn2cc(Nc3ncc(Br)c(NCCCN4CCCOC4=O)n3)cn2)CC1
• InChI: InChI=1S/C23H35BrN8O2/c1-17(2)30-10-5-18(6-11-30)15-32-16-19(13-27-32)28-22-26-14-20(24)21(29-22)25-7-3-8-31-9-4-12-34-23(31)33/h13-14,16-18H,3-12,15H2,1-2H3,(H2,25,26,28,29)
• InChIKey: FRCHAWLYAMUXBH-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.49
LogP ≤ 5	3.94
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-[[1-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?

The IUPAC name of 3-[3-[[5-bromo-2-[[1-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one (CID 167356424) is 3-[3-[[5-bromo-2-[[1-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one.

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

The canonical SMILES for 3-[3-[[5-bromo-2-[[1-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one is CC(C)N1CCC(Cn2cc(Nc3ncc(Br)c(NCCCN4CCCOC4=O)n3)cn2)CC1.

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

The InChIKey is FRCHAWLYAMUXBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35BrN8O2/c1-17(2)30-10-5-18(6-11-30)15-32-16-19(13-27-32)28-22-26-14-20(24)21(29-22)25-7-3-8-31-9-4-12-34-23(31)33/h13-14,16-18H,3-12,15H2,1-2H3,(H2,25,26,28,29).

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

3-[3-[[5-bromo-2-[[1-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one has a molecular weight of 535.49 g/mol, XLogP of 3.94, 10 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-[[1-[(1-propan-2-ylpiperidin-4-yl)methyl]pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 167356424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).