N-[[7-[(6-aminopurin-9-yl)methyl]-5-[3-(dimethylcarbamoyl)phenyl]-1H-indol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

C30H29N9O3 — CID 129244364

About N-[[7-[(6-aminopurin-9-yl)methyl]-5-[3-(dimethylcarbamoyl)phenyl]-1H-indol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide

N-[[7-[(6-aminopurin-9-yl)methyl]-5-[3-(dimethylcarbamoyl)phenyl]-1H-indol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (PubChem CID 129244364) has the molecular formula C30H29N9O3 and a molecular weight of 563.62 g/mol. Its IUPAC name is N-[[7-[(6-aminopurin-9-yl)methyl]-5-[3-(dimethylcarbamoyl)phenyl]-1H-indol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[[7-[(6-aminopurin-9-yl)methyl]-5-[3-(dimethylcarbamoyl)phenyl]-1H-indol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
• PubChem CID: 129244364
• Molecular Formula: C30H29N9O3
• Molecular Weight: 563.62 g/mol
• Exact Mass: 563.24
• IUPAC Name: N-[[7-[(6-aminopurin-9-yl)methyl]-5-[3-(dimethylcarbamoyl)phenyl]-1H-indol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
• SMILES: Cc1noc(C)c1C(=O)NCc1cc2cc(-c3cccc(C(=O)N(C)C)c3)cc(Cn3cnc4c(N)ncnc43)c2[nH]1
• InChI: InChI=1S/C30H29N9O3/c1-16-24(17(2)42-37-16)29(40)32-12-23-11-21-9-20(18-6-5-7-19(8-18)30(41)38(3)4)10-22(25(21)36-23)13-39-15-35-26-27(31)33-14-34-28(26)39/h5-11,14-15,36H,12-13H2,1-4H3,(H,32,40)(H2,31,33,34)
• InChIKey: GARWRKRKBYNRJQ-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 160.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.62
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[7-[(6-aminopurin-9-yl)methyl]-5-[3-(dimethylcarbamoyl)phenyl]-1H-indol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?

The IUPAC name of N-[[7-[(6-aminopurin-9-yl)methyl]-5-[3-(dimethylcarbamoyl)phenyl]-1H-indol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide (CID 129244364) is N-[[7-[(6-aminopurin-9-yl)methyl]-5-[3-(dimethylcarbamoyl)phenyl]-1H-indol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide.

What is the SMILES notation for N-[[7-[(6-aminopurin-9-yl)methyl]-5-[3-(dimethylcarbamoyl)phenyl]-1H-indol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?

The canonical SMILES for N-[[7-[(6-aminopurin-9-yl)methyl]-5-[3-(dimethylcarbamoyl)phenyl]-1H-indol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is Cc1noc(C)c1C(=O)NCc1cc2cc(-c3cccc(C(=O)N(C)C)c3)cc(Cn3cnc4c(N)ncnc43)c2[nH]1.

What is the InChIKey of N-[[7-[(6-aminopurin-9-yl)methyl]-5-[3-(dimethylcarbamoyl)phenyl]-1H-indol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?

The InChIKey is GARWRKRKBYNRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N9O3/c1-16-24(17(2)42-37-16)29(40)32-12-23-11-21-9-20(18-6-5-7-19(8-18)30(41)38(3)4)10-22(25(21)36-23)13-39-15-35-26-27(31)33-14-34-28(26)39/h5-11,14-15,36H,12-13H2,1-4H3,(H,32,40)(H2,31,33,34).

What are the key properties of N-[[7-[(6-aminopurin-9-yl)methyl]-5-[3-(dimethylcarbamoyl)phenyl]-1H-indol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide?

N-[[7-[(6-aminopurin-9-yl)methyl]-5-[3-(dimethylcarbamoyl)phenyl]-1H-indol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide has a molecular weight of 563.62 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[7-[(6-aminopurin-9-yl)methyl]-5-[3-(dimethylcarbamoyl)phenyl]-1H-indol-2-yl]methyl]-3,5-dimethyl-1,2-oxazole-4-carboxamide is sourced from PubChem (CID 129244364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).