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

C₄₁H₃₆BrCl₂F₂N₉O₄ — CID 158913351

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

1-(bromomethyl)-4-fluorobenzene;8-(2-chloro-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione;6-(2-chloro-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (PubChem CID 158913351) has the molecular formula C₄₁H₃₆BrCl₂F₂N₉O₄ and a molecular weight of 907.60 g/mol. Its IUPAC name is 1-(bromomethyl)-4-fluorobenzene;8-(2-chloro-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione;6-(2-chloro-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-(bromomethyl)-4-fluorobenzene;8-(2-chloro-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione;6-(2-chloro-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
• PubChem CID: 158913351
• Molecular Formula: C₄₁H₃₆BrCl₂F₂N₉O₄
• Molecular Weight: 907.60 g/mol
• Exact Mass: 905.14
• IUPAC Name: 1-(bromomethyl)-4-fluorobenzene;8-(2-chloro-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione;6-(2-chloro-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione
• SMILES: CC(C)n1c(=O)[nH]c(=O)c2c1nc(-c1cccnc1Cl)n2Cc1ccc(F)cc1.CC(C)n1c2c(c(=O)[nH]c1=O)CC(c1cccnc1Cl)=N2.Fc1ccc(CBr)cc1
• InChI: InChI=1S/C20H17ClFN5O2.C14H13ClN4O2.C7H6BrF/c1-11(2)27-18-15(19(28)25-20(27)29)26(10-12-5-7-13(22)8-6-12)17(24-18)14-4-3-9-23-16(14)21;1-7(2)19-12-9(13(20)18-14(19)21)6-10(17-12)8-4-3-5-16-11(8)15;8-5-6-1-3-7(9)4-2-6/h3-9,11H,10H2,1-2H3,(H,25,28,29);3-5,7H,6H2,1-2H3,(H,18,20,21);1-4H,5H2
• InChIKey: JGXRLQYLWGBIFQ-UHFFFAOYSA-N
• XLogP: 7.93
• 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	907.60
LogP ≤ 5	7.93
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 1-(bromomethyl)-4-fluorobenzene;8-(2-chloro-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione;6-(2-chloro-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione?

The IUPAC name of 1-(bromomethyl)-4-fluorobenzene;8-(2-chloro-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione;6-(2-chloro-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione (CID 158913351) is 1-(bromomethyl)-4-fluorobenzene;8-(2-chloro-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione;6-(2-chloro-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione.

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

The canonical SMILES for 1-(bromomethyl)-4-fluorobenzene;8-(2-chloro-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione;6-(2-chloro-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is CC(C)n1c(=O)[nH]c(=O)c2c1nc(-c1cccnc1Cl)n2Cc1ccc(F)cc1.CC(C)n1c2c(c(=O)[nH]c1=O)CC(c1cccnc1Cl)=N2.Fc1ccc(CBr)cc1.

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

The InChIKey is JGXRLQYLWGBIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClFN5O2.C14H13ClN4O2.C7H6BrF/c1-11(2)27-18-15(19(28)25-20(27)29)26(10-12-5-7-13(22)8-6-12)17(24-18)14-4-3-9-23-16(14)21;1-7(2)19-12-9(13(20)18-14(19)21)6-10(17-12)8-4-3-5-16-11(8)15;8-5-6-1-3-7(9)4-2-6/h3-9,11H,10H2,1-2H3,(H,25,28,29);3-5,7H,6H2,1-2H3,(H,18,20,21);1-4H,5H2.

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

1-(bromomethyl)-4-fluorobenzene;8-(2-chloro-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione;6-(2-chloro-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione has a molecular weight of 907.60 g/mol, XLogP of 7.93, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(bromomethyl)-4-fluorobenzene;8-(2-chloro-3-pyridinyl)-7-[(4-fluorophenyl)methyl]-3-propan-2-ylpurine-2,6-dione;6-(2-chloro-3-pyridinyl)-1-propan-2-yl-5H-pyrrolo[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 158913351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158913351 — identifiers, structure, computed properties (public domain)

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