[(2R)-4-[3-(8-amino-5-methylpyrido[3,4-d]pyrimidin-2-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-yl] 2,2,2-trifluoroacetate

C23H16F3N5O2S — CID 163213166

About [(2R)-4-[3-(8-amino-5-methylpyrido[3,4-d]pyrimidin-2-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-yl] 2,2,2-trifluoroacetate

[(2R)-4-[3-(8-amino-5-methylpyrido[3,4-d]pyrimidin-2-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-yl] 2,2,2-trifluoroacetate (PubChem CID 163213166) has the molecular formula C23H16F3N5O2S and a molecular weight of 483.48 g/mol. Its IUPAC name is [(2R)-4-[3-(8-amino-5-methylpyrido[3,4-d]pyrimidin-2-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [(2R)-4-[3-(8-amino-5-methylpyrido[3,4-d]pyrimidin-2-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-yl] 2,2,2-trifluoroacetate
• PubChem CID: 163213166
• Molecular Formula: C23H16F3N5O2S
• Molecular Weight: 483.48 g/mol
• Exact Mass: 483.10
• IUPAC Name: [(2R)-4-[3-(8-amino-5-methylpyrido[3,4-d]pyrimidin-2-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-yl] 2,2,2-trifluoroacetate
• SMILES: Cc1cnc(N)c2nc(-c3cccc(C#C[C@@](C)(OC(=O)C(F)(F)F)c4nccs4)c3)ncc12
• InChI: InChI=1S/C23H16F3N5O2S/c1-13-11-29-18(27)17-16(13)12-30-19(31-17)15-5-3-4-14(10-15)6-7-22(2,20-28-8-9-34-20)33-21(32)23(24,25)26/h3-5,8-12H,1-2H3,(H2,27,29)/t22-/m1/s1
• InChIKey: CFOCXYGPSYVPED-JOCHJYFZSA-N
• XLogP: 4.41
• TPSA: 103.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.48
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R)-4-[3-(8-amino-5-methylpyrido[3,4-d]pyrimidin-2-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [(2R)-4-[3-(8-amino-5-methylpyrido[3,4-d]pyrimidin-2-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-yl] 2,2,2-trifluoroacetate (CID 163213166) is [(2R)-4-[3-(8-amino-5-methylpyrido[3,4-d]pyrimidin-2-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [(2R)-4-[3-(8-amino-5-methylpyrido[3,4-d]pyrimidin-2-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [(2R)-4-[3-(8-amino-5-methylpyrido[3,4-d]pyrimidin-2-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-yl] 2,2,2-trifluoroacetate is Cc1cnc(N)c2nc(-c3cccc(C#C[C@@](C)(OC(=O)C(F)(F)F)c4nccs4)c3)ncc12.

What is the InChIKey of [(2R)-4-[3-(8-amino-5-methylpyrido[3,4-d]pyrimidin-2-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-yl] 2,2,2-trifluoroacetate?

The InChIKey is CFOCXYGPSYVPED-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H16F3N5O2S/c1-13-11-29-18(27)17-16(13)12-30-19(31-17)15-5-3-4-14(10-15)6-7-22(2,20-28-8-9-34-20)33-21(32)23(24,25)26/h3-5,8-12H,1-2H3,(H2,27,29)/t22-/m1/s1.

What are the key properties of [(2R)-4-[3-(8-amino-5-methylpyrido[3,4-d]pyrimidin-2-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-yl] 2,2,2-trifluoroacetate?

[(2R)-4-[3-(8-amino-5-methylpyrido[3,4-d]pyrimidin-2-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 483.48 g/mol, XLogP of 4.41, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-4-[3-(8-amino-5-methylpyrido[3,4-d]pyrimidin-2-yl)phenyl]-2-(1,3-thiazol-2-yl)but-3-yn-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 163213166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).