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

C22H31F3N8O2 — CID 155270398

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

3-[3-[[2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one (PubChem CID 155270398) has the molecular formula C22H31F3N8O2 and a molecular weight of 496.54 g/mol. Its IUPAC name is 3-[3-[[2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one.

Molecular Properties

• Compound Name: 3-[3-[[2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one
• PubChem CID: 155270398
• Molecular Formula: C22H31F3N8O2
• Molecular Weight: 496.54 g/mol
• Exact Mass: 496.25
• IUPAC Name: 3-[3-[[2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one
• SMILES: Cc1nn(C2CCN(C)C2)cc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCCOC2=O)n1
• InChI: InChI=1S/C22H31F3N8O2/c1-15-18(14-33(30-15)16-6-10-31(2)13-16)28-20-27-12-17(22(23,24)25)19(29-20)26-7-5-9-32-8-3-4-11-35-21(32)34/h12,14,16H,3-11,13H2,1-2H3,(H2,26,27,28,29)
• InChIKey: LJRMZLRBGJKGQA-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.54
LogP ≤ 5	3.65
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-[[2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one?

The IUPAC name of 3-[3-[[2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one (CID 155270398) is 3-[3-[[2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one.

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

The canonical SMILES for 3-[3-[[2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one is Cc1nn(C2CCN(C)C2)cc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCCOC2=O)n1.

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

The InChIKey is LJRMZLRBGJKGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31F3N8O2/c1-15-18(14-33(30-15)16-6-10-31(2)13-16)28-20-27-12-17(22(23,24)25)19(29-20)26-7-5-9-32-8-3-4-11-35-21(32)34/h12,14,16H,3-11,13H2,1-2H3,(H2,26,27,28,29).

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

3-[3-[[2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one has a molecular weight of 496.54 g/mol, XLogP of 3.65, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one is sourced from PubChem (CID 155270398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).