2-[1-[6-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazol-4-yl]-2-(4-chlorophenyl)acetamide

C21H21ClN8O5 — CID 77156911

About 2-[1-[6-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazol-4-yl]-2-(4-chlorophenyl)acetamide

2-[1-[6-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazol-4-yl]-2-(4-chlorophenyl)acetamide (PubChem CID 77156911) has the molecular formula C21H21ClN8O5 and a molecular weight of 500.90 g/mol. Its IUPAC name is 2-[1-[6-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazol-4-yl]-2-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[1-[6-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazol-4-yl]-2-(4-chlorophenyl)acetamide
• PubChem CID: 77156911
• Molecular Formula: C21H21ClN8O5
• Molecular Weight: 500.90 g/mol
• Exact Mass: 500.13
• IUPAC Name: 2-[1-[6-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazol-4-yl]-2-(4-chlorophenyl)acetamide
• SMILES: NC(=O)C(c1ccc(Cl)cc1)c1cnn(-c2nc(N)c3ncn(C4OC(CO)C(O)C4O)c3n2)c1
• InChI: InChI=1S/C21H21ClN8O5/c22-11-3-1-9(2-4-11)13(18(24)34)10-5-26-30(6-10)21-27-17(23)14-19(28-21)29(8-25-14)20-16(33)15(32)12(7-31)35-20/h1-6,8,12-13,15-16,20,31-33H,7H2,(H2,24,34)(H2,23,27,28)
• InChIKey: OLTPIQAPRYBFHJ-UHFFFAOYSA-N
• XLogP: -0.52
• TPSA: 200.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.90
LogP ≤ 5	-0.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazol-4-yl]-2-(4-chlorophenyl)acetamide?

The IUPAC name of 2-[1-[6-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazol-4-yl]-2-(4-chlorophenyl)acetamide (CID 77156911) is 2-[1-[6-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazol-4-yl]-2-(4-chlorophenyl)acetamide.

What is the SMILES notation for 2-[1-[6-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazol-4-yl]-2-(4-chlorophenyl)acetamide?

The canonical SMILES for 2-[1-[6-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazol-4-yl]-2-(4-chlorophenyl)acetamide is NC(=O)C(c1ccc(Cl)cc1)c1cnn(-c2nc(N)c3ncn(C4OC(CO)C(O)C4O)c3n2)c1.

What is the InChIKey of 2-[1-[6-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazol-4-yl]-2-(4-chlorophenyl)acetamide?

The InChIKey is OLTPIQAPRYBFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN8O5/c22-11-3-1-9(2-4-11)13(18(24)34)10-5-26-30(6-10)21-27-17(23)14-19(28-21)29(8-25-14)20-16(33)15(32)12(7-31)35-20/h1-6,8,12-13,15-16,20,31-33H,7H2,(H2,24,34)(H2,23,27,28).

What are the key properties of 2-[1-[6-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazol-4-yl]-2-(4-chlorophenyl)acetamide?

2-[1-[6-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazol-4-yl]-2-(4-chlorophenyl)acetamide has a molecular weight of 500.90 g/mol, XLogP of -0.52, 6 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[6-amino-9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazol-4-yl]-2-(4-chlorophenyl)acetamide is sourced from PubChem (CID 77156911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).