(Z)-4-amino-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile

C29H30N8O3 — CID 122511457

About (Z)-4-amino-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile

(Z)-4-amino-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile (PubChem CID 122511457) has the molecular formula C29H30N8O3 and a molecular weight of 538.61 g/mol. Its IUPAC name is (Z)-4-amino-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-4-amino-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile
• PubChem CID: 122511457
• Molecular Formula: C29H30N8O3
• Molecular Weight: 538.61 g/mol
• Exact Mass: 538.24
• IUPAC Name: (Z)-4-amino-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile
• SMILES: CC(C)(N)/C=C(/C#N)C(=O)N1CCC[C@H]1Cn1c(=O)n(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
• InChI: InChI=1S/C29H30N8O3/c1-29(2,32)15-19(16-30)27(38)35-14-6-7-21(35)17-36-26-24(25(31)33-18-34-26)37(28(36)39)20-10-12-23(13-11-20)40-22-8-4-3-5-9-22/h3-5,8-13,15,18,21H,6-7,14,17,32H2,1-2H3,(H2,31,33,34)/b19-15-/t21-/m0/s1
• InChIKey: IFZQIQFEDUQCNI-SACXWWFQSA-N
• XLogP: 3.13
• TPSA: 158.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.61
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (Z)-4-amino-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile?

The IUPAC name of (Z)-4-amino-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile (CID 122511457) is (Z)-4-amino-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile.

What is the SMILES notation for (Z)-4-amino-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile?

The canonical SMILES for (Z)-4-amino-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile is CC(C)(N)/C=C(/C#N)C(=O)N1CCC[C@H]1Cn1c(=O)n(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21.

What is the InChIKey of (Z)-4-amino-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile?

The InChIKey is IFZQIQFEDUQCNI-SACXWWFQSA-N. The full InChI is InChI=1S/C29H30N8O3/c1-29(2,32)15-19(16-30)27(38)35-14-6-7-21(35)17-36-26-24(25(31)33-18-34-26)37(28(36)39)20-10-12-23(13-11-20)40-22-8-4-3-5-9-22/h3-5,8-13,15,18,21H,6-7,14,17,32H2,1-2H3,(H2,31,33,34)/b19-15-/t21-/m0/s1.

What are the key properties of (Z)-4-amino-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile?

(Z)-4-amino-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile has a molecular weight of 538.61 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-4-amino-2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile is sourced from PubChem (CID 122511457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).