4-[3-[[5-cyclopropyl-2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one

C24H36N8O2 — CID 155270098

About 4-[3-[[5-cyclopropyl-2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one

4-[3-[[5-cyclopropyl-2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (PubChem CID 155270098) has the molecular formula C24H36N8O2 and a molecular weight of 468.61 g/mol. Its IUPAC name is 4-[3-[[5-cyclopropyl-2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one.

Molecular Properties

• Compound Name: 4-[3-[[5-cyclopropyl-2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
• PubChem CID: 155270098
• Molecular Formula: C24H36N8O2
• Molecular Weight: 468.61 g/mol
• Exact Mass: 468.30
• IUPAC Name: 4-[3-[[5-cyclopropyl-2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
• SMILES: Cc1nn(C2CCN(C)C2)cc1Nc1ncc(C2CC2)c(NCCCN2CCCOCC2=O)n1
• InChI: InChI=1S/C24H36N8O2/c1-17-21(15-32(29-17)19-7-11-30(2)14-19)27-24-26-13-20(18-5-6-18)23(28-24)25-8-3-9-31-10-4-12-34-16-22(31)33/h13,15,18-19H,3-12,14,16H2,1-2H3,(H2,25,26,27,28)
• InChIKey: GCKGQULBUPWZMM-UHFFFAOYSA-N
• XLogP: 2.53
• 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	468.61
LogP ≤ 5	2.53
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-cyclopropyl-2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?

The IUPAC name of 4-[3-[[5-cyclopropyl-2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (CID 155270098) is 4-[3-[[5-cyclopropyl-2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one.

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

The canonical SMILES for 4-[3-[[5-cyclopropyl-2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is Cc1nn(C2CCN(C)C2)cc1Nc1ncc(C2CC2)c(NCCCN2CCCOCC2=O)n1.

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

The InChIKey is GCKGQULBUPWZMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N8O2/c1-17-21(15-32(29-17)19-7-11-30(2)14-19)27-24-26-13-20(18-5-6-18)23(28-24)25-8-3-9-31-10-4-12-34-16-22(31)33/h13,15,18-19H,3-12,14,16H2,1-2H3,(H2,25,26,27,28).

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

4-[3-[[5-cyclopropyl-2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one has a molecular weight of 468.61 g/mol, XLogP of 2.53, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[[5-cyclopropyl-2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is sourced from PubChem (CID 155270098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).