3-[3-[[2-[[3-methoxy-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one

C22H29F3N8O3 — CID 163206876

About 3-[3-[[2-[[3-methoxy-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one

3-[3-[[2-[[3-methoxy-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one (PubChem CID 163206876) has the molecular formula C22H29F3N8O3 and a molecular weight of 510.52 g/mol. Its IUPAC name is 3-[3-[[2-[[3-methoxy-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one.

Molecular Properties

• Compound Name: 3-[3-[[2-[[3-methoxy-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one
• PubChem CID: 163206876
• Molecular Formula: C22H29F3N8O3
• Molecular Weight: 510.52 g/mol
• Exact Mass: 510.23
• IUPAC Name: 3-[3-[[2-[[3-methoxy-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one
• SMILES: COc1nn(C2CCN(C)CC2)cc1Nc1ncc(C(F)(F)F)c(NCCCN2CC=COC2=O)n1
• InChI: InChI=1S/C22H29F3N8O3/c1-31-10-5-15(6-11-31)33-14-17(19(30-33)35-2)28-20-27-13-16(22(23,24)25)18(29-20)26-7-3-8-32-9-4-12-36-21(32)34/h4,12-15H,3,5-11H2,1-2H3,(H2,26,27,28,29)
• InChIKey: FXEHZKLYMJHGIJ-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 109.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.52
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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-methoxy-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one?

The IUPAC name of 3-[3-[[2-[[3-methoxy-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one (CID 163206876) is 3-[3-[[2-[[3-methoxy-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one.

What is the SMILES notation for 3-[3-[[2-[[3-methoxy-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one?

The canonical SMILES for 3-[3-[[2-[[3-methoxy-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one is COc1nn(C2CCN(C)CC2)cc1Nc1ncc(C(F)(F)F)c(NCCCN2CC=COC2=O)n1.

What is the InChIKey of 3-[3-[[2-[[3-methoxy-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one?

The InChIKey is FXEHZKLYMJHGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F3N8O3/c1-31-10-5-15(6-11-31)33-14-17(19(30-33)35-2)28-20-27-13-16(22(23,24)25)18(29-20)26-7-3-8-32-9-4-12-36-21(32)34/h4,12-15H,3,5-11H2,1-2H3,(H2,26,27,28,29).

What are the key properties of 3-[3-[[2-[[3-methoxy-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one?

3-[3-[[2-[[3-methoxy-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one has a molecular weight of 510.52 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2-[[3-methoxy-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one is sourced from PubChem (CID 163206876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).