4-[3-[[5-(difluoromethyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one

C22H32F2N8O2 — CID 155270407

About 4-[3-[[5-(difluoromethyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one

4-[3-[[5-(difluoromethyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (PubChem CID 155270407) has the molecular formula C22H32F2N8O2 and a molecular weight of 478.55 g/mol. Its IUPAC name is 4-[3-[[5-(difluoromethyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

Molecular Properties

• Compound Name: 4-[3-[[5-(difluoromethyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
• PubChem CID: 155270407
• Molecular Formula: C22H32F2N8O2
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.26
• IUPAC Name: 4-[3-[[5-(difluoromethyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
• SMILES: CN1CCC(n2cc(Nc3ncc(C(F)F)c(NCCCN4CCOCCC4=O)n3)cn2)CC1
• InChI: InChI=1S/C22H32F2N8O2/c1-30-8-3-17(4-9-30)32-15-16(13-27-32)28-22-26-14-18(20(23)24)21(29-22)25-6-2-7-31-10-12-34-11-5-19(31)33/h13-15,17,20H,2-12H2,1H3,(H2,25,26,28,29)
• InChIKey: RFHFMRODSIZOLI-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 100.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.55
LogP ≤ 5	2.67
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-[[5-(difluoromethyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?

The IUPAC name of 4-[3-[[5-(difluoromethyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (CID 155270407) is 4-[3-[[5-(difluoromethyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

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

The canonical SMILES for 4-[3-[[5-(difluoromethyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is CN1CCC(n2cc(Nc3ncc(C(F)F)c(NCCCN4CCOCCC4=O)n3)cn2)CC1.

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

The InChIKey is RFHFMRODSIZOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F2N8O2/c1-30-8-3-17(4-9-30)32-15-16(13-27-32)28-22-26-14-18(20(23)24)21(29-22)25-6-2-7-31-10-12-34-11-5-19(31)33/h13-15,17,20H,2-12H2,1H3,(H2,25,26,28,29).

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

4-[3-[[5-(difluoromethyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one has a molecular weight of 478.55 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[5-(difluoromethyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 155270407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).