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

C23H33F3N8O2 — CID 155270019

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

6,6-dimethyl-3-[3-[[2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one (PubChem CID 155270019) has the molecular formula C23H33F3N8O2 and a molecular weight of 510.57 g/mol. Its IUPAC name is 6,6-dimethyl-3-[3-[[2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: 6,6-dimethyl-3-[3-[[2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
• PubChem CID: 155270019
• Molecular Formula: C23H33F3N8O2
• Molecular Weight: 510.57 g/mol
• Exact Mass: 510.27
• IUPAC Name: 6,6-dimethyl-3-[3-[[2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
• SMILES: Cc1nn(C2CCN(C)C2)cc1Nc1ncc(C(F)(F)F)c(NCCCN2CCC(C)(C)OC2=O)n1
• InChI: InChI=1S/C23H33F3N8O2/c1-15-18(14-34(31-15)16-6-10-32(4)13-16)29-20-28-12-17(23(24,25)26)19(30-20)27-8-5-9-33-11-7-22(2,3)36-21(33)35/h12,14,16H,5-11,13H2,1-4H3,(H2,27,28,29,30)
• InChIKey: FUKFPDMHVNAPBQ-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.57
LogP ≤ 5	4.04
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 6,6-dimethyl-3-[3-[[2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?

The IUPAC name of 6,6-dimethyl-3-[3-[[2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one (CID 155270019) is 6,6-dimethyl-3-[3-[[2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one.

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

The canonical SMILES for 6,6-dimethyl-3-[3-[[2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one is Cc1nn(C2CCN(C)C2)cc1Nc1ncc(C(F)(F)F)c(NCCCN2CCC(C)(C)OC2=O)n1.

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

The InChIKey is FUKFPDMHVNAPBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F3N8O2/c1-15-18(14-34(31-15)16-6-10-32(4)13-16)29-20-28-12-17(23(24,25)26)19(30-20)27-8-5-9-33-11-7-22(2,3)36-21(33)35/h12,14,16H,5-11,13H2,1-4H3,(H2,27,28,29,30).

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

6,6-dimethyl-3-[3-[[2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one has a molecular weight of 510.57 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6,6-dimethyl-3-[3-[[2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 155270019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).