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

C24H37F2N9O — CID 155270186

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

1-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-4-methyl-1,4-diazepan-2-one (PubChem CID 155270186) has the molecular formula C24H37F2N9O and a molecular weight of 505.62 g/mol. Its IUPAC name is 1-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-4-methyl-1,4-diazepan-2-one.

Molecular Properties

• Compound Name: 1-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-4-methyl-1,4-diazepan-2-one
• PubChem CID: 155270186
• Molecular Formula: C24H37F2N9O
• Molecular Weight: 505.62 g/mol
• Exact Mass: 505.31
• IUPAC Name: 1-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-4-methyl-1,4-diazepan-2-one
• SMILES: Cc1nn(C2CCN(C)CC2)cc1Nc1ncc(C(F)F)c(NCCCN2CCCN(C)CC2=O)n1
• InChI: InChI=1S/C24H37F2N9O/c1-17-20(15-35(31-17)18-6-12-32(2)13-7-18)29-24-28-14-19(22(25)26)23(30-24)27-8-4-10-34-11-5-9-33(3)16-21(34)36/h14-15,18,22H,4-13,16H2,1-3H3,(H2,27,28,29,30)
• InChIKey: ALJCVXMXKUVLBV-UHFFFAOYSA-N
• XLogP: 2.90
• TPSA: 94.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.62
LogP ≤ 5	2.90
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 1-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-4-methyl-1,4-diazepan-2-one?

The IUPAC name of 1-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-4-methyl-1,4-diazepan-2-one (CID 155270186) is 1-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-4-methyl-1,4-diazepan-2-one.

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

The canonical SMILES for 1-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-4-methyl-1,4-diazepan-2-one is Cc1nn(C2CCN(C)CC2)cc1Nc1ncc(C(F)F)c(NCCCN2CCCN(C)CC2=O)n1.

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

The InChIKey is ALJCVXMXKUVLBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37F2N9O/c1-17-20(15-35(31-17)18-6-12-32(2)13-7-18)29-24-28-14-19(22(25)26)23(30-24)27-8-4-10-34-11-5-9-33(3)16-21(34)36/h14-15,18,22H,4-13,16H2,1-3H3,(H2,27,28,29,30).

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

1-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-4-methyl-1,4-diazepan-2-one has a molecular weight of 505.62 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-4-methyl-1,4-diazepan-2-one is sourced from PubChem (CID 155270186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).