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

C27H26N8O3 — CID 122511842

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

(Z)-N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-2-cyano-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide (PubChem CID 122511842) has the molecular formula C27H26N8O3 and a molecular weight of 510.56 g/mol. Its IUPAC name is (Z)-N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-2-cyano-3-[(2S)-pyrrolidin-2-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-[(2S)-pyrrolidin-2-yl]prop-2-enamide
• PubChem CID: 122511842
• Molecular Formula: C27H26N8O3
• Molecular Weight: 510.56 g/mol
• Exact Mass: 510.21
• IUPAC Name: (Z)-N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-2-cyano-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide
• SMILES: N#C/C(=C/[C@@H]1CCCN1)C(=O)NCCn1c(=O)n(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21
• InChI: InChI=1S/C27H26N8O3/c28-16-18(15-19-5-4-12-30-19)26(36)31-13-14-34-25-23(24(29)32-17-33-25)35(27(34)37)20-8-10-22(11-9-20)38-21-6-2-1-3-7-21/h1-3,6-11,15,17,19,30H,4-5,12-14H2,(H,31,36)(H2,29,32,33)/b18-15-/t19-/m0/s1
• InChIKey: GFJMRQQXMNNCCU-VZWFDDOASA-N
• XLogP: 2.27
• TPSA: 152.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.56
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	3
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-[(2S)-pyrrolidin-2-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-[(2S)-pyrrolidin-2-yl]prop-2-enamide (CID 122511842) is (Z)-N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-2-cyano-3-[(2S)-pyrrolidin-2-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-[(2S)-pyrrolidin-2-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-[(2S)-pyrrolidin-2-yl]prop-2-enamide is N#C/C(=C/[C@@H]1CCCN1)C(=O)NCCn1c(=O)n(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21.

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

The InChIKey is GFJMRQQXMNNCCU-VZWFDDOASA-N. The full InChI is InChI=1S/C27H26N8O3/c28-16-18(15-19-5-4-12-30-19)26(36)31-13-14-34-25-23(24(29)32-17-33-25)35(27(34)37)20-8-10-22(11-9-20)38-21-6-2-1-3-7-21/h1-3,6-11,15,17,19,30H,4-5,12-14H2,(H,31,36)(H2,29,32,33)/b18-15-/t19-/m0/s1.

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

(Z)-N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-2-cyano-3-[(2S)-pyrrolidin-2-yl]prop-2-enamide has a molecular weight of 510.56 g/mol, XLogP of 2.27, 8 rotatable bonds, 3 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-[(2S)-pyrrolidin-2-yl]prop-2-enamide is sourced from PubChem (CID 122511842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).