1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone

C21H25F3N6O — CID 118873880

About 1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone

1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone (PubChem CID 118873880) has the molecular formula C21H25F3N6O and a molecular weight of 434.47 g/mol. Its IUPAC name is 1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
• PubChem CID: 118873880
• Molecular Formula: C21H25F3N6O
• Molecular Weight: 434.47 g/mol
• Exact Mass: 434.20
• IUPAC Name: 1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone
• SMILES: CC(=O)N1CCC(c2cc(Nc3nc(F)c(F)c(C)c3F)nc(N3CCCC3C)n2)C1
• InChI: InChI=1S/C21H25F3N6O/c1-11-5-4-7-30(11)21-25-15(14-6-8-29(10-14)13(3)31)9-16(27-21)26-20-18(23)12(2)17(22)19(24)28-20/h9,11,14H,4-8,10H2,1-3H3,(H,25,26,27,28)
• InChIKey: XQFVSIIQYRRMRV-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 74.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.47
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?

The IUPAC name of 1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone (CID 118873880) is 1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone is CC(=O)N1CCC(c2cc(Nc3nc(F)c(F)c(C)c3F)nc(N3CCCC3C)n2)C1.

What is the InChIKey of 1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?

The InChIKey is XQFVSIIQYRRMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N6O/c1-11-5-4-7-30(11)21-25-15(14-6-8-29(10-14)13(3)31)9-16(27-21)26-20-18(23)12(2)17(22)19(24)28-20/h9,11,14H,4-8,10H2,1-3H3,(H,25,26,27,28).

What are the key properties of 1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone?

1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 434.47 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[2-(2-methylpyrrolidin-1-yl)-6-[(3,5,6-trifluoro-4-methyl-2-pyridinyl)amino]pyrimidin-4-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 118873880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).