7-benzyl-8-(2-chloro-6-methyl-3-pyridinyl)-3-propan-2-ylpurine-2,6-dione;bromomethylbenzene;6-(2-chloro-6-methyl-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

C₄₃H₄₂BrCl₂N₉O₄ — CID 158263995

About 7-benzyl-8-(2-chloro-6-methyl-3-pyridinyl)-3-propan-2-ylpurine-2,6-dione;bromomethylbenzene;6-(2-chloro-6-methyl-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione

7-benzyl-8-(2-chloro-6-methyl-3-pyridinyl)-3-propan-2-ylpurine-2,6-dione;bromomethylbenzene;6-(2-chloro-6-methyl-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 158263995) has the molecular formula C₄₃H₄₂BrCl₂N₉O₄ and a molecular weight of 899.68 g/mol. Its IUPAC name is 7-benzyl-8-(2-chloro-6-methyl-3-pyridinyl)-3-propan-2-ylpurine-2,6-dione;bromomethylbenzene;6-(2-chloro-6-methyl-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 7-benzyl-8-(2-chloro-6-methyl-3-pyridinyl)-3-propan-2-ylpurine-2,6-dione;bromomethylbenzene;6-(2-chloro-6-methyl-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 158263995
• Molecular Formula: C₄₃H₄₂BrCl₂N₉O₄
• Molecular Weight: 899.68 g/mol
• Exact Mass: 897.19
• IUPAC Name: 7-benzyl-8-(2-chloro-6-methyl-3-pyridinyl)-3-propan-2-ylpurine-2,6-dione;bromomethylbenzene;6-(2-chloro-6-methyl-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
• SMILES: BrCc1ccccc1.Cc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3C(C)C)n2Cc2ccccc2)c(Cl)n1.Cc1ccc(C2=Nc3c(c(=O)[nH]c(=O)n3C(C)C)C2)c(Cl)n1
• InChI: InChI=1S/C21H20ClN5O2.C15H15ClN4O2.C7H7Br/c1-12(2)27-19-16(20(28)25-21(27)29)26(11-14-7-5-4-6-8-14)18(24-19)15-10-9-13(3)23-17(15)22;1-7(2)20-13-10(14(21)19-15(20)22)6-11(18-13)9-5-4-8(3)17-12(9)16;8-6-7-4-2-1-3-5-7/h4-10,12H,11H2,1-3H3,(H,25,28,29);4-5,7H,6H2,1-3H3,(H,19,21,22);1-5H,6H2
• InChIKey: GIFFNZJFCXWMAZ-UHFFFAOYSA-N
• XLogP: 8.27
• TPSA: 165.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	899.68
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-benzyl-8-(2-chloro-6-methyl-3-pyridinyl)-3-propan-2-ylpurine-2,6-dione;bromomethylbenzene;6-(2-chloro-6-methyl-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 7-benzyl-8-(2-chloro-6-methyl-3-pyridinyl)-3-propan-2-ylpurine-2,6-dione;bromomethylbenzene;6-(2-chloro-6-methyl-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 158263995) is 7-benzyl-8-(2-chloro-6-methyl-3-pyridinyl)-3-propan-2-ylpurine-2,6-dione;bromomethylbenzene;6-(2-chloro-6-methyl-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

What is the SMILES notation for 7-benzyl-8-(2-chloro-6-methyl-3-pyridinyl)-3-propan-2-ylpurine-2,6-dione;bromomethylbenzene;6-(2-chloro-6-methyl-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?

The canonical SMILES for 7-benzyl-8-(2-chloro-6-methyl-3-pyridinyl)-3-propan-2-ylpurine-2,6-dione;bromomethylbenzene;6-(2-chloro-6-methyl-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is BrCc1ccccc1.Cc1ccc(-c2nc3c(c(=O)[nH]c(=O)n3C(C)C)n2Cc2ccccc2)c(Cl)n1.Cc1ccc(C2=Nc3c(c(=O)[nH]c(=O)n3C(C)C)C2)c(Cl)n1.

What is the InChIKey of 7-benzyl-8-(2-chloro-6-methyl-3-pyridinyl)-3-propan-2-ylpurine-2,6-dione;bromomethylbenzene;6-(2-chloro-6-methyl-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?

The InChIKey is GIFFNZJFCXWMAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2.C15H15ClN4O2.C7H7Br/c1-12(2)27-19-16(20(28)25-21(27)29)26(11-14-7-5-4-6-8-14)18(24-19)15-10-9-13(3)23-17(15)22;1-7(2)20-13-10(14(21)19-15(20)22)6-11(18-13)9-5-4-8(3)17-12(9)16;8-6-7-4-2-1-3-5-7/h4-10,12H,11H2,1-3H3,(H,25,28,29);4-5,7H,6H2,1-3H3,(H,19,21,22);1-5H,6H2.

What are the key properties of 7-benzyl-8-(2-chloro-6-methyl-3-pyridinyl)-3-propan-2-ylpurine-2,6-dione;bromomethylbenzene;6-(2-chloro-6-methyl-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?

7-benzyl-8-(2-chloro-6-methyl-3-pyridinyl)-3-propan-2-ylpurine-2,6-dione;bromomethylbenzene;6-(2-chloro-6-methyl-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 899.68 g/mol, XLogP of 8.27, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-benzyl-8-(2-chloro-6-methyl-3-pyridinyl)-3-propan-2-ylpurine-2,6-dione;bromomethylbenzene;6-(2-chloro-6-methyl-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 158263995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158263995 — identifiers, structure, computed properties (public domain)

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