4-[3-[[2-[[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one

C21H31F3N8O2 — CID 155270025

About 4-[3-[[2-[[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one

4-[3-[[2-[[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (PubChem CID 155270025) has the molecular formula C21H31F3N8O2 and a molecular weight of 484.53 g/mol. Its IUPAC name is 4-[3-[[2-[[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one.

Molecular Properties

• Compound Name: 4-[3-[[2-[[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
• PubChem CID: 155270025
• Molecular Formula: C21H31F3N8O2
• Molecular Weight: 484.53 g/mol
• Exact Mass: 484.25
• IUPAC Name: 4-[3-[[2-[[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
• SMILES: Cc1nn(CCN(C)C)cc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOCC2=O)n1
• InChI: InChI=1S/C21H31F3N8O2/c1-15-17(13-32(29-15)10-9-30(2)3)27-20-26-12-16(21(22,23)24)19(28-20)25-6-4-7-31-8-5-11-34-14-18(31)33/h12-13H,4-11,14H2,1-3H3,(H2,25,26,27,28)
• InChIKey: HNHXZDQKGUHZRK-UHFFFAOYSA-N
• XLogP: 2.36
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	484.53
LogP ≤ 5	2.36
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 4-[3-[[2-[[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?

The IUPAC name of 4-[3-[[2-[[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (CID 155270025) is 4-[3-[[2-[[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one.

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

The canonical SMILES for 4-[3-[[2-[[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is Cc1nn(CCN(C)C)cc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOCC2=O)n1.

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

The InChIKey is HNHXZDQKGUHZRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N8O2/c1-15-17(13-32(29-15)10-9-30(2)3)27-20-26-12-16(21(22,23)24)19(28-20)25-6-4-7-31-8-5-11-34-14-18(31)33/h12-13H,4-11,14H2,1-3H3,(H2,25,26,27,28).

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

4-[3-[[2-[[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one has a molecular weight of 484.53 g/mol, XLogP of 2.36, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[2-[[1-[2-(dimethylamino)ethyl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is sourced from PubChem (CID 155270025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).