8-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5-oxa-8-azaspiro[2.6]nonan-9-one

C25H35F3N8O2 — CID 155270099

About 8-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5-oxa-8-azaspiro[2.6]nonan-9-one

8-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5-oxa-8-azaspiro[2.6]nonan-9-one (PubChem CID 155270099) has the molecular formula C25H35F3N8O2 and a molecular weight of 536.60 g/mol. Its IUPAC name is 8-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5-oxa-8-azaspiro[2.6]nonan-9-one.

Molecular Properties

• Compound Name: 8-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5-oxa-8-azaspiro[2.6]nonan-9-one
• PubChem CID: 155270099
• Molecular Formula: C25H35F3N8O2
• Molecular Weight: 536.60 g/mol
• Exact Mass: 536.28
• IUPAC Name: 8-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5-oxa-8-azaspiro[2.6]nonan-9-one
• SMILES: Cc1nn(C2CCN(C)CC2)cc1Nc1ncc(C(F)(F)F)c(NCCCN2CCOCC3(CC3)C2=O)n1
• InChI: InChI=1S/C25H35F3N8O2/c1-17-20(15-36(33-17)18-4-10-34(2)11-5-18)31-23-30-14-19(25(26,27)28)21(32-23)29-8-3-9-35-12-13-38-16-24(6-7-24)22(35)37/h14-15,18H,3-13,16H2,1-2H3,(H2,29,30,31,32)
• InChIKey: AWQHJCVDDGVOEP-UHFFFAOYSA-N
• XLogP: 3.45
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.60
LogP ≤ 5	3.45
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 8-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5-oxa-8-azaspiro[2.6]nonan-9-one?

The IUPAC name of 8-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5-oxa-8-azaspiro[2.6]nonan-9-one (CID 155270099) is 8-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5-oxa-8-azaspiro[2.6]nonan-9-one.

What is the SMILES notation for 8-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5-oxa-8-azaspiro[2.6]nonan-9-one?

The canonical SMILES for 8-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5-oxa-8-azaspiro[2.6]nonan-9-one is Cc1nn(C2CCN(C)CC2)cc1Nc1ncc(C(F)(F)F)c(NCCCN2CCOCC3(CC3)C2=O)n1.

What is the InChIKey of 8-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5-oxa-8-azaspiro[2.6]nonan-9-one?

The InChIKey is AWQHJCVDDGVOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35F3N8O2/c1-17-20(15-36(33-17)18-4-10-34(2)11-5-18)31-23-30-14-19(25(26,27)28)21(32-23)29-8-3-9-35-12-13-38-16-24(6-7-24)22(35)37/h14-15,18H,3-13,16H2,1-2H3,(H2,29,30,31,32).

What are the key properties of 8-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5-oxa-8-azaspiro[2.6]nonan-9-one?

8-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5-oxa-8-azaspiro[2.6]nonan-9-one has a molecular weight of 536.60 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[3-[[2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-5-oxa-8-azaspiro[2.6]nonan-9-one is sourced from PubChem (CID 155270099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).