2-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-[4-[(4-methylphenyl)methyl]phenyl]acetamide

C32H32N6O5 — CID 20703199

About 2-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-[4-[(4-methylphenyl)methyl]phenyl]acetamide

2-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-[4-[(4-methylphenyl)methyl]phenyl]acetamide (PubChem CID 20703199) has the molecular formula C32H32N6O5 and a molecular weight of 580.65 g/mol. Its IUPAC name is 2-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-[4-[(4-methylphenyl)methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-[4-[(4-methylphenyl)methyl]phenyl]acetamide
• PubChem CID: 20703199
• Molecular Formula: C32H32N6O5
• Molecular Weight: 580.65 g/mol
• Exact Mass: 580.24
• IUPAC Name: 2-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-[4-[(4-methylphenyl)methyl]phenyl]acetamide
• SMILES: Cc1ccc(Cc2ccc(NC(=O)Cc3ccc(Nc4ncnc5c4ncn5C4OC(CO)C(O)C4O)cc3)cc2)cc1
• InChI: InChI=1S/C32H32N6O5/c1-19-2-4-20(5-3-19)14-21-6-10-23(11-7-21)36-26(40)15-22-8-12-24(13-9-22)37-30-27-31(34-17-33-30)38(18-35-27)32-29(42)28(41)25(16-39)43-32/h2-13,17-18,25,28-29,32,39,41-42H,14-16H2,1H3,(H,36,40)(H,33,34,37)
• InChIKey: LXOACKGCTIUKOX-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 154.65 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.65
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-[4-[(4-methylphenyl)methyl]phenyl]acetamide?

The IUPAC name of 2-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-[4-[(4-methylphenyl)methyl]phenyl]acetamide (CID 20703199) is 2-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-[4-[(4-methylphenyl)methyl]phenyl]acetamide.

What is the SMILES notation for 2-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-[4-[(4-methylphenyl)methyl]phenyl]acetamide?

The canonical SMILES for 2-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-[4-[(4-methylphenyl)methyl]phenyl]acetamide is Cc1ccc(Cc2ccc(NC(=O)Cc3ccc(Nc4ncnc5c4ncn5C4OC(CO)C(O)C4O)cc3)cc2)cc1.

What is the InChIKey of 2-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-[4-[(4-methylphenyl)methyl]phenyl]acetamide?

The InChIKey is LXOACKGCTIUKOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N6O5/c1-19-2-4-20(5-3-19)14-21-6-10-23(11-7-21)36-26(40)15-22-8-12-24(13-9-22)37-30-27-31(34-17-33-30)38(18-35-27)32-29(42)28(41)25(16-39)43-32/h2-13,17-18,25,28-29,32,39,41-42H,14-16H2,1H3,(H,36,40)(H,33,34,37).

What are the key properties of 2-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-[4-[(4-methylphenyl)methyl]phenyl]acetamide?

2-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-[4-[(4-methylphenyl)methyl]phenyl]acetamide has a molecular weight of 580.65 g/mol, XLogP of 3.26, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]amino]phenyl]-N-[4-[(4-methylphenyl)methyl]phenyl]acetamide is sourced from PubChem (CID 20703199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).