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

C23H35F3N8O2 — CID 155270032

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

4-[3-[[2-[[1-[2-(diethylamino)ethyl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (PubChem CID 155270032) has the molecular formula C23H35F3N8O2 and a molecular weight of 512.58 g/mol. Its IUPAC name is 4-[3-[[2-[[1-[2-(diethylamino)ethyl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

Molecular Properties

• Compound Name: 4-[3-[[2-[[1-[2-(diethylamino)ethyl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
• PubChem CID: 155270032
• Molecular Formula: C23H35F3N8O2
• Molecular Weight: 512.58 g/mol
• Exact Mass: 512.28
• IUPAC Name: 4-[3-[[2-[[1-[2-(diethylamino)ethyl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
• SMILES: CCN(CC)CCn1cc(Nc2ncc(C(F)(F)F)c(NCCCN3CCOCCC3=O)n2)c(C)n1
• InChI: InChI=1S/C23H35F3N8O2/c1-4-32(5-2)10-11-34-16-19(17(3)31-34)29-22-28-15-18(23(24,25)26)21(30-22)27-8-6-9-33-12-14-36-13-7-20(33)35/h15-16H,4-14H2,1-3H3,(H2,27,28,29,30)
• InChIKey: UWMNVGMCVNZCCL-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.58
LogP ≤ 5	3.14
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-(diethylamino)ethyl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?

The IUPAC name of 4-[3-[[2-[[1-[2-(diethylamino)ethyl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (CID 155270032) is 4-[3-[[2-[[1-[2-(diethylamino)ethyl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

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

The canonical SMILES for 4-[3-[[2-[[1-[2-(diethylamino)ethyl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is CCN(CC)CCn1cc(Nc2ncc(C(F)(F)F)c(NCCCN3CCOCCC3=O)n2)c(C)n1.

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

The InChIKey is UWMNVGMCVNZCCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35F3N8O2/c1-4-32(5-2)10-11-34-16-19(17(3)31-34)29-22-28-15-18(23(24,25)26)21(30-22)27-8-6-9-33-12-14-36-13-7-20(33)35/h15-16H,4-14H2,1-3H3,(H2,27,28,29,30).

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

4-[3-[[2-[[1-[2-(diethylamino)ethyl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one has a molecular weight of 512.58 g/mol, XLogP of 3.14, 12 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-(diethylamino)ethyl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 155270032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).