3,3-dimethyl-1-[3-[[2-[[5-methyl-2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidin-2-one

C22H32F3N9O — CID 155270046

About 3,3-dimethyl-1-[3-[[2-[[5-methyl-2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidin-2-one

3,3-dimethyl-1-[3-[[2-[[5-methyl-2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidin-2-one (PubChem CID 155270046) has the molecular formula C22H32F3N9O and a molecular weight of 495.55 g/mol. Its IUPAC name is 3,3-dimethyl-1-[3-[[2-[[5-methyl-2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidin-2-one.

Molecular Properties

• Compound Name: 3,3-dimethyl-1-[3-[[2-[[5-methyl-2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidin-2-one
• PubChem CID: 155270046
• Molecular Formula: C22H32F3N9O
• Molecular Weight: 495.55 g/mol
• Exact Mass: 495.27
• IUPAC Name: 3,3-dimethyl-1-[3-[[2-[[5-methyl-2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidin-2-one
• SMILES: Cc1nn(C2CCN(C)CC2)nc1Nc1ncc(C(F)(F)F)c(NCCCN2CC(C)(C)C2=O)n1
• InChI: InChI=1S/C22H32F3N9O/c1-14-17(31-34(30-14)15-6-10-32(4)11-7-15)28-20-27-12-16(22(23,24)25)18(29-20)26-8-5-9-33-13-21(2,3)19(33)35/h12,15H,5-11,13H2,1-4H3,(H2,26,27,28,29,31)
• InChIKey: VUVOOBLEUFHDOI-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 104.10 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	495.55
LogP ≤ 5	3.08
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-dimethyl-1-[3-[[2-[[5-methyl-2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidin-2-one?

The IUPAC name of 3,3-dimethyl-1-[3-[[2-[[5-methyl-2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidin-2-one (CID 155270046) is 3,3-dimethyl-1-[3-[[2-[[5-methyl-2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidin-2-one.

What is the SMILES notation for 3,3-dimethyl-1-[3-[[2-[[5-methyl-2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidin-2-one?

The canonical SMILES for 3,3-dimethyl-1-[3-[[2-[[5-methyl-2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidin-2-one is Cc1nn(C2CCN(C)CC2)nc1Nc1ncc(C(F)(F)F)c(NCCCN2CC(C)(C)C2=O)n1.

What is the InChIKey of 3,3-dimethyl-1-[3-[[2-[[5-methyl-2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidin-2-one?

The InChIKey is VUVOOBLEUFHDOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F3N9O/c1-14-17(31-34(30-14)15-6-10-32(4)11-7-15)28-20-27-12-16(22(23,24)25)18(29-20)26-8-5-9-33-13-21(2,3)19(33)35/h12,15H,5-11,13H2,1-4H3,(H2,26,27,28,29,31).

What are the key properties of 3,3-dimethyl-1-[3-[[2-[[5-methyl-2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidin-2-one?

3,3-dimethyl-1-[3-[[2-[[5-methyl-2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidin-2-one has a molecular weight of 495.55 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,3-dimethyl-1-[3-[[2-[[5-methyl-2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azetidin-2-one is sourced from PubChem (CID 155270046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).