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

C22H32F2N8O2 — CID 155270100

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

4-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]morpholin-3-one (PubChem CID 155270100) has the molecular formula C22H32F2N8O2 and a molecular weight of 478.55 g/mol. Its IUPAC name is 4-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]morpholin-3-one.

Molecular Properties

• Compound Name: 4-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]morpholin-3-one
• PubChem CID: 155270100
• Molecular Formula: C22H32F2N8O2
• Molecular Weight: 478.55 g/mol
• Exact Mass: 478.26
• IUPAC Name: 4-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]morpholin-3-one
• SMILES: Cc1nn(C2CCN(C)CC2)cc1Nc1ncc(C(F)F)c(NCCCN2CCOCC2=O)n1
• InChI: InChI=1S/C22H32F2N8O2/c1-15-18(13-32(29-15)16-4-8-30(2)9-5-16)27-22-26-12-17(20(23)24)21(28-22)25-6-3-7-31-10-11-34-14-19(31)33/h12-13,16,20H,3-11,14H2,1-2H3,(H2,25,26,27,28)
• InChIKey: ZZRDWCFZDQYXMF-UHFFFAOYSA-N
• XLogP: 2.59
• 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	2.59
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-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]morpholin-3-one?

The IUPAC name of 4-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]morpholin-3-one (CID 155270100) is 4-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]morpholin-3-one.

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

The canonical SMILES for 4-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]morpholin-3-one is Cc1nn(C2CCN(C)CC2)cc1Nc1ncc(C(F)F)c(NCCCN2CCOCC2=O)n1.

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

The InChIKey is ZZRDWCFZDQYXMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F2N8O2/c1-15-18(13-32(29-15)16-4-8-30(2)9-5-16)27-22-26-12-17(20(23)24)21(28-22)25-6-3-7-31-10-11-34-14-19(31)33/h12-13,16,20H,3-11,14H2,1-2H3,(H2,25,26,27,28).

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

4-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]morpholin-3-one has a molecular weight of 478.55 g/mol, XLogP of 2.59, 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-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]morpholin-3-one is sourced from PubChem (CID 155270100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).