2-[3-[2-hydroxy-5-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]phenyl]-N,N-dimethylacetamide

C27H29IN6O3 — CID 162474559

About 2-[3-[2-hydroxy-5-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]phenyl]-N,N-dimethylacetamide

2-[3-[2-hydroxy-5-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]phenyl]-N,N-dimethylacetamide (PubChem CID 162474559) has the molecular formula C27H29IN6O3 and a molecular weight of 612.47 g/mol. Its IUPAC name is 2-[3-[2-hydroxy-5-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]phenyl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[3-[2-hydroxy-5-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]phenyl]-N,N-dimethylacetamide
• PubChem CID: 162474559
• Molecular Formula: C27H29IN6O3
• Molecular Weight: 612.47 g/mol
• Exact Mass: 612.13
• IUPAC Name: 2-[3-[2-hydroxy-5-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]phenyl]-N,N-dimethylacetamide
• SMILES: CN(C)C(=O)Cc1cccc(-c2cc(CCNc3nc(I)nc4c3nc3n4C(C)(C)CO3)ccc2O)c1
• InChI: InChI=1S/C27H29IN6O3/c1-27(2)15-37-26-30-22-23(31-25(28)32-24(22)34(26)27)29-11-10-16-8-9-20(35)19(13-16)18-7-5-6-17(12-18)14-21(36)33(3)4/h5-9,12-13,35H,10-11,14-15H2,1-4H3,(H,29,31,32)
• InChIKey: IJUDFWMTXANNCL-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 105.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.47
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-hydroxy-5-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]phenyl]-N,N-dimethylacetamide?

The IUPAC name of 2-[3-[2-hydroxy-5-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]phenyl]-N,N-dimethylacetamide (CID 162474559) is 2-[3-[2-hydroxy-5-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]phenyl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[3-[2-hydroxy-5-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]phenyl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[3-[2-hydroxy-5-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]phenyl]-N,N-dimethylacetamide is CN(C)C(=O)Cc1cccc(-c2cc(CCNc3nc(I)nc4c3nc3n4C(C)(C)CO3)ccc2O)c1.

What is the InChIKey of 2-[3-[2-hydroxy-5-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]phenyl]-N,N-dimethylacetamide?

The InChIKey is IJUDFWMTXANNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29IN6O3/c1-27(2)15-37-26-30-22-23(31-25(28)32-24(22)34(26)27)29-11-10-16-8-9-20(35)19(13-16)18-7-5-6-17(12-18)14-21(36)33(3)4/h5-9,12-13,35H,10-11,14-15H2,1-4H3,(H,29,31,32).

What are the key properties of 2-[3-[2-hydroxy-5-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]phenyl]-N,N-dimethylacetamide?

2-[3-[2-hydroxy-5-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]phenyl]-N,N-dimethylacetamide has a molecular weight of 612.47 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[2-hydroxy-5-[2-[(2-iodo-8,8-dimethyl-7H-purino[8,9-b][1,3]oxazol-4-yl)amino]ethyl]phenyl]phenyl]-N,N-dimethylacetamide is sourced from PubChem (CID 162474559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).