2-methyl-2-[3-methyl-4-[[4-[3-(5-oxo-1,4-oxazepan-4-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanamide

C21H29F3N8O3 — CID 155270138

About 2-methyl-2-[3-methyl-4-[[4-[3-(5-oxo-1,4-oxazepan-4-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanamide

2-methyl-2-[3-methyl-4-[[4-[3-(5-oxo-1,4-oxazepan-4-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanamide (PubChem CID 155270138) has the molecular formula C21H29F3N8O3 and a molecular weight of 498.51 g/mol. Its IUPAC name is 2-methyl-2-[3-methyl-4-[[4-[3-(5-oxo-1,4-oxazepan-4-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanamide.

Molecular Properties

• Compound Name: 2-methyl-2-[3-methyl-4-[[4-[3-(5-oxo-1,4-oxazepan-4-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanamide
• PubChem CID: 155270138
• Molecular Formula: C21H29F3N8O3
• Molecular Weight: 498.51 g/mol
• Exact Mass: 498.23
• IUPAC Name: 2-methyl-2-[3-methyl-4-[[4-[3-(5-oxo-1,4-oxazepan-4-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanamide
• SMILES: Cc1nn(C(C)(C)C(N)=O)cc1Nc1ncc(C(F)(F)F)c(NCCCN2CCOCCC2=O)n1
• InChI: InChI=1S/C21H29F3N8O3/c1-13-15(12-32(30-13)20(2,3)18(25)34)28-19-27-11-14(21(22,23)24)17(29-19)26-6-4-7-31-8-10-35-9-5-16(31)33/h11-12H,4-10H2,1-3H3,(H2,25,34)(H2,26,27,28,29)
• InChIKey: IDHCOTLLJKLMPB-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 140.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.51
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	3
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 2-methyl-2-[3-methyl-4-[[4-[3-(5-oxo-1,4-oxazepan-4-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanamide?

The IUPAC name of 2-methyl-2-[3-methyl-4-[[4-[3-(5-oxo-1,4-oxazepan-4-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanamide (CID 155270138) is 2-methyl-2-[3-methyl-4-[[4-[3-(5-oxo-1,4-oxazepan-4-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanamide.

What is the SMILES notation for 2-methyl-2-[3-methyl-4-[[4-[3-(5-oxo-1,4-oxazepan-4-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanamide?

The canonical SMILES for 2-methyl-2-[3-methyl-4-[[4-[3-(5-oxo-1,4-oxazepan-4-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanamide is Cc1nn(C(C)(C)C(N)=O)cc1Nc1ncc(C(F)(F)F)c(NCCCN2CCOCCC2=O)n1.

What is the InChIKey of 2-methyl-2-[3-methyl-4-[[4-[3-(5-oxo-1,4-oxazepan-4-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanamide?

The InChIKey is IDHCOTLLJKLMPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F3N8O3/c1-13-15(12-32(30-13)20(2,3)18(25)34)28-19-27-11-14(21(22,23)24)17(29-19)26-6-4-7-31-8-10-35-9-5-16(31)33/h11-12H,4-10H2,1-3H3,(H2,25,34)(H2,26,27,28,29).

What are the key properties of 2-methyl-2-[3-methyl-4-[[4-[3-(5-oxo-1,4-oxazepan-4-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanamide?

2-methyl-2-[3-methyl-4-[[4-[3-(5-oxo-1,4-oxazepan-4-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanamide has a molecular weight of 498.51 g/mol, XLogP of 2.02, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-2-[3-methyl-4-[[4-[3-(5-oxo-1,4-oxazepan-4-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanamide is sourced from PubChem (CID 155270138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).