1-[(6-bromo-3-pyridinyl)methyl]-3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]purine-2,6-dione

C29H28BrF3N10O5 — CID 159002498

About 1-[(6-bromo-3-pyridinyl)methyl]-3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]purine-2,6-dione

1-[(6-bromo-3-pyridinyl)methyl]-3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]purine-2,6-dione (PubChem CID 159002498) has the molecular formula C29H28BrF3N10O5 and a molecular weight of 733.51 g/mol. Its IUPAC name is 1-[(6-bromo-3-pyridinyl)methyl]-3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]purine-2,6-dione.

Molecular Properties

• Compound Name: 1-[(6-bromo-3-pyridinyl)methyl]-3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]purine-2,6-dione
• PubChem CID: 159002498
• Molecular Formula: C29H28BrF3N10O5
• Molecular Weight: 733.51 g/mol
• Exact Mass: 732.14
• IUPAC Name: 1-[(6-bromo-3-pyridinyl)methyl]-3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]purine-2,6-dione
• SMILES: Cn1cnc2c1c(=O)n(Cc1ccc(Br)nc1)c(=O)n2C.Cn1cnc2c1c(=O)n(Cc1ccc(C(C)(O)C(F)(F)F)nc1)c(=O)n2C
• InChI: InChI=1S/C16H16F3N5O3.C13H12BrN5O2/c1-15(27,16(17,18)19)10-5-4-9(6-20-10)7-24-13(25)11-12(21-8-22(11)2)23(3)14(24)26;1-17-7-16-11-10(17)12(20)19(13(21)18(11)2)6-8-3-4-9(14)15-5-8/h4-6,8,27H,7H2,1-3H3;3-5,7H,6H2,1-2H3
• InChIKey: JRMVILRENMAESH-UHFFFAOYSA-N
• XLogP: 1.29
• TPSA: 169.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.51
LogP ≤ 5	1.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(6-bromo-3-pyridinyl)methyl]-3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]purine-2,6-dione?

The IUPAC name of 1-[(6-bromo-3-pyridinyl)methyl]-3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]purine-2,6-dione (CID 159002498) is 1-[(6-bromo-3-pyridinyl)methyl]-3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]purine-2,6-dione.

What is the SMILES notation for 1-[(6-bromo-3-pyridinyl)methyl]-3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]purine-2,6-dione?

The canonical SMILES for 1-[(6-bromo-3-pyridinyl)methyl]-3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]purine-2,6-dione is Cn1cnc2c1c(=O)n(Cc1ccc(Br)nc1)c(=O)n2C.Cn1cnc2c1c(=O)n(Cc1ccc(C(C)(O)C(F)(F)F)nc1)c(=O)n2C.

What is the InChIKey of 1-[(6-bromo-3-pyridinyl)methyl]-3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]purine-2,6-dione?

The InChIKey is JRMVILRENMAESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N5O3.C13H12BrN5O2/c1-15(27,16(17,18)19)10-5-4-9(6-20-10)7-24-13(25)11-12(21-8-22(11)2)23(3)14(24)26;1-17-7-16-11-10(17)12(20)19(13(21)18(11)2)6-8-3-4-9(14)15-5-8/h4-6,8,27H,7H2,1-3H3;3-5,7H,6H2,1-2H3.

What are the key properties of 1-[(6-bromo-3-pyridinyl)methyl]-3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]purine-2,6-dione?

1-[(6-bromo-3-pyridinyl)methyl]-3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]purine-2,6-dione has a molecular weight of 733.51 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(6-bromo-3-pyridinyl)methyl]-3,7-dimethylpurine-2,6-dione;3,7-dimethyl-1-[[6-(1,1,1-trifluoro-2-hydroxypropan-2-yl)-3-pyridinyl]methyl]purine-2,6-dione is sourced from PubChem (CID 159002498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).