2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-(4-ethylpiperazin-1-yl)-4-methylpent-2-enenitrile

C34H39N9O3 — CID 122511504

About 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-(4-ethylpiperazin-1-yl)-4-methylpent-2-enenitrile

2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-(4-ethylpiperazin-1-yl)-4-methylpent-2-enenitrile (PubChem CID 122511504) has the molecular formula C34H39N9O3 and a molecular weight of 621.75 g/mol. Its IUPAC name is 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-(4-ethylpiperazin-1-yl)-4-methylpent-2-enenitrile.

Molecular Properties

• Compound Name: 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-(4-ethylpiperazin-1-yl)-4-methylpent-2-enenitrile
• PubChem CID: 122511504
• Molecular Formula: C34H39N9O3
• Molecular Weight: 621.75 g/mol
• Exact Mass: 621.32
• IUPAC Name: 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-(4-ethylpiperazin-1-yl)-4-methylpent-2-enenitrile
• SMILES: CCN1CCN(C(C)(C)C=C(C#N)C(=O)N2CC[C@H](n3c(=O)n(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)CC1
• InChI: InChI=1S/C34H39N9O3/c1-4-39-16-18-41(19-17-39)34(2,3)20-24(21-35)32(44)40-15-14-26(22-40)43-31-29(30(36)37-23-38-31)42(33(43)45)25-10-12-28(13-11-25)46-27-8-6-5-7-9-27/h5-13,20,23,26H,4,14-19,22H2,1-3H3,(H2,36,37,38)/t26-/m0/s1
• InChIKey: BAXMMHXVPHDKMF-SANMLTNESA-N
• XLogP: 3.60
• TPSA: 138.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.75
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-(4-ethylpiperazin-1-yl)-4-methylpent-2-enenitrile?

The IUPAC name of 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-(4-ethylpiperazin-1-yl)-4-methylpent-2-enenitrile (CID 122511504) is 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-(4-ethylpiperazin-1-yl)-4-methylpent-2-enenitrile.

What is the SMILES notation for 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-(4-ethylpiperazin-1-yl)-4-methylpent-2-enenitrile?

The canonical SMILES for 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-(4-ethylpiperazin-1-yl)-4-methylpent-2-enenitrile is CCN1CCN(C(C)(C)C=C(C#N)C(=O)N2CC[C@H](n3c(=O)n(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)CC1.

What is the InChIKey of 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-(4-ethylpiperazin-1-yl)-4-methylpent-2-enenitrile?

The InChIKey is BAXMMHXVPHDKMF-SANMLTNESA-N. The full InChI is InChI=1S/C34H39N9O3/c1-4-39-16-18-41(19-17-39)34(2,3)20-24(21-35)32(44)40-15-14-26(22-40)43-31-29(30(36)37-23-38-31)42(33(43)45)25-10-12-28(13-11-25)46-27-8-6-5-7-9-27/h5-13,20,23,26H,4,14-19,22H2,1-3H3,(H2,36,37,38)/t26-/m0/s1.

What are the key properties of 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-(4-ethylpiperazin-1-yl)-4-methylpent-2-enenitrile?

2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-(4-ethylpiperazin-1-yl)-4-methylpent-2-enenitrile has a molecular weight of 621.75 g/mol, XLogP of 3.60, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-(4-ethylpiperazin-1-yl)-4-methylpent-2-enenitrile is sourced from PubChem (CID 122511504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).