3-[3-[[5-bromo-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one

C23H35BrN8O2 — CID 155270420

About 3-[3-[[5-bromo-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one

3-[3-[[5-bromo-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one (PubChem CID 155270420) has the molecular formula C23H35BrN8O2 and a molecular weight of 535.49 g/mol. Its IUPAC name is 3-[3-[[5-bromo-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: 3-[3-[[5-bromo-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one
• PubChem CID: 155270420
• Molecular Formula: C23H35BrN8O2
• Molecular Weight: 535.49 g/mol
• Exact Mass: 534.21
• IUPAC Name: 3-[3-[[5-bromo-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one
• SMILES: Cc1nn(C2CCN(C)CC2)cc1Nc1ncc(Br)c(NCCCN2CCC(C)(C)OC2=O)n1
• InChI: InChI=1S/C23H35BrN8O2/c1-16-19(15-32(29-16)17-6-11-30(4)12-7-17)27-21-26-14-18(24)20(28-21)25-9-5-10-31-13-8-23(2,3)34-22(31)33/h14-15,17H,5-13H2,1-4H3,(H2,25,26,27,28)
• InChIKey: QSOUORYKJSKCGF-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.49
LogP ≤ 5	4.18
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-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one?

The IUPAC name of 3-[3-[[5-bromo-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one (CID 155270420) is 3-[3-[[5-bromo-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one.

What is the SMILES notation for 3-[3-[[5-bromo-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one?

The canonical SMILES for 3-[3-[[5-bromo-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one is Cc1nn(C2CCN(C)CC2)cc1Nc1ncc(Br)c(NCCCN2CCC(C)(C)OC2=O)n1.

What is the InChIKey of 3-[3-[[5-bromo-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one?

The InChIKey is QSOUORYKJSKCGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35BrN8O2/c1-16-19(15-32(29-16)17-6-11-30(4)12-7-17)27-21-26-14-18(24)20(28-21)25-9-5-10-31-13-8-23(2,3)34-22(31)33/h14-15,17H,5-13H2,1-4H3,(H2,25,26,27,28).

What are the key properties of 3-[3-[[5-bromo-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one?

3-[3-[[5-bromo-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one has a molecular weight of 535.49 g/mol, XLogP of 4.18, 8 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-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one is sourced from PubChem (CID 155270420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).