1-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]piperidin-2-one

C25H36F2N8O — CID 155270586

About 1-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]piperidin-2-one

1-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]piperidin-2-one (PubChem CID 155270586) has the molecular formula C25H36F2N8O and a molecular weight of 502.61 g/mol. Its IUPAC name is 1-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]piperidin-2-one.

Molecular Properties

• Compound Name: 1-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]piperidin-2-one
• PubChem CID: 155270586
• Molecular Formula: C25H36F2N8O
• Molecular Weight: 502.61 g/mol
• Exact Mass: 502.30
• IUPAC Name: 1-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]piperidin-2-one
• SMILES: Cc1nn(C2CC3CCC(C2)N3C)cc1Nc1ncc(C(F)F)c(NCCCN2CCCCC2=O)n1
• InChI: InChI=1S/C25H36F2N8O/c1-16-21(15-35(32-16)19-12-17-7-8-18(13-19)33(17)2)30-25-29-14-20(23(26)27)24(31-25)28-9-5-11-34-10-4-3-6-22(34)36/h14-15,17-19,23H,3-13H2,1-2H3,(H2,28,29,30,31)
• InChIKey: DHSDTVFMOBMWIO-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 91.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.61
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]piperidin-2-one?

The IUPAC name of 1-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]piperidin-2-one (CID 155270586) is 1-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]piperidin-2-one.

What is the SMILES notation for 1-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]piperidin-2-one?

The canonical SMILES for 1-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]piperidin-2-one is Cc1nn(C2CC3CCC(C2)N3C)cc1Nc1ncc(C(F)F)c(NCCCN2CCCCC2=O)n1.

What is the InChIKey of 1-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]piperidin-2-one?

The InChIKey is DHSDTVFMOBMWIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F2N8O/c1-16-21(15-35(32-16)19-12-17-7-8-18(13-19)33(17)2)30-25-29-14-20(23(26)27)24(31-25)28-9-5-11-34-10-4-3-6-22(34)36/h14-15,17-19,23H,3-13H2,1-2H3,(H2,28,29,30,31).

What are the key properties of 1-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]piperidin-2-one?

1-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]piperidin-2-one has a molecular weight of 502.61 g/mol, XLogP of 4.27, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]piperidin-2-one is sourced from PubChem (CID 155270586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).