N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-4-(4-ethylpiperazin-1-yl)-4-methylpent-2-enamide

C36H43N9O3 — CID 140641571

About N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-4-(4-ethylpiperazin-1-yl)-4-methylpent-2-enamide

N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-4-(4-ethylpiperazin-1-yl)-4-methylpent-2-enamide (PubChem CID 140641571) has the molecular formula C36H43N9O3 and a molecular weight of 649.80 g/mol. Its IUPAC name is N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-4-(4-ethylpiperazin-1-yl)-4-methylpent-2-enamide.

Molecular Properties

• Compound Name: N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-4-(4-ethylpiperazin-1-yl)-4-methylpent-2-enamide
• PubChem CID: 140641571
• Molecular Formula: C36H43N9O3
• Molecular Weight: 649.80 g/mol
• Exact Mass: 649.35
• IUPAC Name: N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-4-(4-ethylpiperazin-1-yl)-4-methylpent-2-enamide
• SMILES: CCN1CCN(C(C)(C)C=C(C#N)C(=O)NC2CCC(n3c(=O)n(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1
• InChI: InChI=1S/C36H43N9O3/c1-4-42-18-20-43(21-19-42)36(2,3)22-25(23-37)34(46)41-26-10-12-28(13-11-26)45-33-31(32(38)39-24-40-33)44(35(45)47)27-14-16-30(17-15-27)48-29-8-6-5-7-9-29/h5-9,14-17,22,24,26,28H,4,10-13,18-21H2,1-3H3,(H,41,46)(H2,38,39,40)
• InChIKey: ZKQNXMLTMVQUHI-UHFFFAOYSA-N
• XLogP: 4.42
• TPSA: 147.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.80
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
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 N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-4-(4-ethylpiperazin-1-yl)-4-methylpent-2-enamide?

The IUPAC name of N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-4-(4-ethylpiperazin-1-yl)-4-methylpent-2-enamide (CID 140641571) is N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-4-(4-ethylpiperazin-1-yl)-4-methylpent-2-enamide.

What is the SMILES notation for N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-4-(4-ethylpiperazin-1-yl)-4-methylpent-2-enamide?

The canonical SMILES for N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-4-(4-ethylpiperazin-1-yl)-4-methylpent-2-enamide is CCN1CCN(C(C)(C)C=C(C#N)C(=O)NC2CCC(n3c(=O)n(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1.

What is the InChIKey of N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-4-(4-ethylpiperazin-1-yl)-4-methylpent-2-enamide?

The InChIKey is ZKQNXMLTMVQUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H43N9O3/c1-4-42-18-20-43(21-19-42)36(2,3)22-25(23-37)34(46)41-26-10-12-28(13-11-26)45-33-31(32(38)39-24-40-33)44(35(45)47)27-14-16-30(17-15-27)48-29-8-6-5-7-9-29/h5-9,14-17,22,24,26,28H,4,10-13,18-21H2,1-3H3,(H,41,46)(H2,38,39,40).

What are the key properties of N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-4-(4-ethylpiperazin-1-yl)-4-methylpent-2-enamide?

N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-4-(4-ethylpiperazin-1-yl)-4-methylpent-2-enamide has a molecular weight of 649.80 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]cyclohexyl]-2-cyano-4-(4-ethylpiperazin-1-yl)-4-methylpent-2-enamide is sourced from PubChem (CID 140641571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).