(Z)-N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-2-cyano-3-(3-methyloxetan-3-yl)prop-2-enamide

C27H25N7O4 — CID 122511638

About (Z)-N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-2-cyano-3-(3-methyloxetan-3-yl)prop-2-enamide

(Z)-N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-2-cyano-3-(3-methyloxetan-3-yl)prop-2-enamide (PubChem CID 122511638) has the molecular formula C27H25N7O4 and a molecular weight of 511.54 g/mol. Its IUPAC name is (Z)-N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-2-cyano-3-(3-methyloxetan-3-yl)prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-2-cyano-3-(3-methyloxetan-3-yl)prop-2-enamide
• PubChem CID: 122511638
• Molecular Formula: C27H25N7O4
• Molecular Weight: 511.54 g/mol
• Exact Mass: 511.20
• IUPAC Name: (Z)-N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-2-cyano-3-(3-methyloxetan-3-yl)prop-2-enamide
• SMILES: CC1(/C=C(/C#N)C(=O)NCCn2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)COC1
• InChI: InChI=1S/C27H25N7O4/c1-27(15-37-16-27)13-18(14-28)25(35)30-11-12-33-24-22(23(29)31-17-32-24)34(26(33)36)19-7-9-21(10-8-19)38-20-5-3-2-4-6-20/h2-10,13,17H,11-12,15-16H2,1H3,(H,30,35)(H2,29,31,32)/b18-13-
• InChIKey: KASZZEAWKSQXND-AQTBWJFISA-N
• XLogP: 2.56
• TPSA: 150.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.54
LogP ≤ 5	2.56
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)-N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-2-cyano-3-(3-methyloxetan-3-yl)prop-2-enamide?

The IUPAC name of (Z)-N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-2-cyano-3-(3-methyloxetan-3-yl)prop-2-enamide (CID 122511638) is (Z)-N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-2-cyano-3-(3-methyloxetan-3-yl)prop-2-enamide.

What is the SMILES notation for (Z)-N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-2-cyano-3-(3-methyloxetan-3-yl)prop-2-enamide?

The canonical SMILES for (Z)-N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-2-cyano-3-(3-methyloxetan-3-yl)prop-2-enamide is CC1(/C=C(/C#N)C(=O)NCCn2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)COC1.

What is the InChIKey of (Z)-N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-2-cyano-3-(3-methyloxetan-3-yl)prop-2-enamide?

The InChIKey is KASZZEAWKSQXND-AQTBWJFISA-N. The full InChI is InChI=1S/C27H25N7O4/c1-27(15-37-16-27)13-18(14-28)25(35)30-11-12-33-24-22(23(29)31-17-32-24)34(26(33)36)19-7-9-21(10-8-19)38-20-5-3-2-4-6-20/h2-10,13,17H,11-12,15-16H2,1H3,(H,30,35)(H2,29,31,32)/b18-13-.

What are the key properties of (Z)-N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-2-cyano-3-(3-methyloxetan-3-yl)prop-2-enamide?

(Z)-N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-2-cyano-3-(3-methyloxetan-3-yl)prop-2-enamide has a molecular weight of 511.54 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-2-cyano-3-(3-methyloxetan-3-yl)prop-2-enamide is sourced from PubChem (CID 122511638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).