9-[[4-(1,2-benzoxazol-7-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)phenyl]methyl]purin-8-one

C₅₇H₅₀N₁₂O₃ — CID 160906762

About 9-[[4-(1,2-benzoxazol-7-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)phenyl]methyl]purin-8-one

9-[[4-(1,2-benzoxazol-7-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)phenyl]methyl]purin-8-one (PubChem CID 160906762) has the molecular formula C₅₇H₅₀N₁₂O₃ and a molecular weight of 951.11 g/mol. Its IUPAC name is 9-[[4-(1,2-benzoxazol-7-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)phenyl]methyl]purin-8-one.

Molecular Properties

• Compound Name: 9-[[4-(1,2-benzoxazol-7-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)phenyl]methyl]purin-8-one
• PubChem CID: 160906762
• Molecular Formula: C₅₇H₅₀N₁₂O₃
• Molecular Weight: 951.11 g/mol
• Exact Mass: 950.41
• IUPAC Name: 9-[[4-(1,2-benzoxazol-7-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)phenyl]methyl]purin-8-one
• SMILES: CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3cccc4cnoc34)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3cccc4ncnn34)cc1)c(=O)n2C
• InChI: InChI=1S/C29H25N5O2.C28H25N7O/c1-18(2)22-8-4-5-9-24(22)27-30-16-25-28(32-27)34(29(35)33(25)3)17-19-11-13-20(14-12-19)23-10-6-7-21-15-31-36-26(21)23;1-18(2)21-7-4-5-8-22(21)26-29-15-24-27(32-26)34(28(36)33(24)3)16-19-11-13-20(14-12-19)23-9-6-10-25-30-17-31-35(23)25/h4-16,18H,17H2,1-3H3;4-15,17-18H,16H2,1-3H3
• InChIKey: SQGBJZWTJZUAFN-UHFFFAOYSA-N
• XLogP: 10.46
• TPSA: 161.64 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	951.11
LogP ≤ 5	10.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 9-[[4-(1,2-benzoxazol-7-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)phenyl]methyl]purin-8-one?

The IUPAC name of 9-[[4-(1,2-benzoxazol-7-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)phenyl]methyl]purin-8-one (CID 160906762) is 9-[[4-(1,2-benzoxazol-7-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)phenyl]methyl]purin-8-one.

What is the SMILES notation for 9-[[4-(1,2-benzoxazol-7-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)phenyl]methyl]purin-8-one?

The canonical SMILES for 9-[[4-(1,2-benzoxazol-7-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)phenyl]methyl]purin-8-one is CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3cccc4cnoc34)cc1)c(=O)n2C.CC(C)c1ccccc1-c1ncc2c(n1)n(Cc1ccc(-c3cccc4ncnn34)cc1)c(=O)n2C.

What is the InChIKey of 9-[[4-(1,2-benzoxazol-7-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)phenyl]methyl]purin-8-one?

The InChIKey is SQGBJZWTJZUAFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N5O2.C28H25N7O/c1-18(2)22-8-4-5-9-24(22)27-30-16-25-28(32-27)34(29(35)33(25)3)17-19-11-13-20(14-12-19)23-10-6-7-21-15-31-36-26(21)23;1-18(2)21-7-4-5-8-22(21)26-29-15-24-27(32-26)34(28(36)33(24)3)16-19-11-13-20(14-12-19)23-9-6-10-25-30-17-31-35(23)25/h4-16,18H,17H2,1-3H3;4-15,17-18H,16H2,1-3H3.

What are the key properties of 9-[[4-(1,2-benzoxazol-7-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)phenyl]methyl]purin-8-one?

9-[[4-(1,2-benzoxazol-7-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)phenyl]methyl]purin-8-one has a molecular weight of 951.11 g/mol, XLogP of 10.46, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[[4-(1,2-benzoxazol-7-yl)phenyl]methyl]-7-methyl-2-(2-propan-2-ylphenyl)purin-8-one;7-methyl-2-(2-propan-2-ylphenyl)-9-[[4-([1,2,4]triazolo[1,5-a]pyridin-5-yl)phenyl]methyl]purin-8-one is sourced from PubChem (CID 160906762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 160906762 — identifiers, structure, computed properties (public domain)

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