(E)-N-[(2S)-1-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]propan-2-yl]-2-cyano-4-methyl-4-(oxetan-3-ylamino)pent-2-enamide

C30H32N8O4 — CID 122511748

About (E)-N-[(2S)-1-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]propan-2-yl]-2-cyano-4-methyl-4-(oxetan-3-ylamino)pent-2-enamide

(E)-N-[(2S)-1-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]propan-2-yl]-2-cyano-4-methyl-4-(oxetan-3-ylamino)pent-2-enamide (PubChem CID 122511748) has the molecular formula C30H32N8O4 and a molecular weight of 568.64 g/mol. Its IUPAC name is (E)-N-[(2S)-1-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]propan-2-yl]-2-cyano-4-methyl-4-(oxetan-3-ylamino)pent-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(2S)-1-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]propan-2-yl]-2-cyano-4-methyl-4-(oxetan-3-ylamino)pent-2-enamide
• PubChem CID: 122511748
• Molecular Formula: C30H32N8O4
• Molecular Weight: 568.64 g/mol
• Exact Mass: 568.25
• IUPAC Name: (E)-N-[(2S)-1-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]propan-2-yl]-2-cyano-4-methyl-4-(oxetan-3-ylamino)pent-2-enamide
• SMILES: C[C@@H](Cn1c(=O)n(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21)NC(=O)/C(C#N)=C/C(C)(C)NC1COC1
• InChI: InChI=1S/C30H32N8O4/c1-19(35-28(39)20(14-31)13-30(2,3)36-21-16-41-17-21)15-37-27-25(26(32)33-18-34-27)38(29(37)40)22-9-11-24(12-10-22)42-23-7-5-4-6-8-23/h4-13,18-19,21,36H,15-17H2,1-3H3,(H,35,39)(H2,32,33,34)/b20-13+/t19-/m0/s1
• InChIKey: GYQUJVMMOBQHCP-XAJRUKRBSA-N
• XLogP: 2.68
• TPSA: 162.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.64
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	3
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 (E)-N-[(2S)-1-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]propan-2-yl]-2-cyano-4-methyl-4-(oxetan-3-ylamino)pent-2-enamide?

The IUPAC name of (E)-N-[(2S)-1-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]propan-2-yl]-2-cyano-4-methyl-4-(oxetan-3-ylamino)pent-2-enamide (CID 122511748) is (E)-N-[(2S)-1-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]propan-2-yl]-2-cyano-4-methyl-4-(oxetan-3-ylamino)pent-2-enamide.

What is the SMILES notation for (E)-N-[(2S)-1-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]propan-2-yl]-2-cyano-4-methyl-4-(oxetan-3-ylamino)pent-2-enamide?

The canonical SMILES for (E)-N-[(2S)-1-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]propan-2-yl]-2-cyano-4-methyl-4-(oxetan-3-ylamino)pent-2-enamide is C[C@@H](Cn1c(=O)n(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21)NC(=O)/C(C#N)=C/C(C)(C)NC1COC1.

What is the InChIKey of (E)-N-[(2S)-1-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]propan-2-yl]-2-cyano-4-methyl-4-(oxetan-3-ylamino)pent-2-enamide?

The InChIKey is GYQUJVMMOBQHCP-XAJRUKRBSA-N. The full InChI is InChI=1S/C30H32N8O4/c1-19(35-28(39)20(14-31)13-30(2,3)36-21-16-41-17-21)15-37-27-25(26(32)33-18-34-27)38(29(37)40)22-9-11-24(12-10-22)42-23-7-5-4-6-8-23/h4-13,18-19,21,36H,15-17H2,1-3H3,(H,35,39)(H2,32,33,34)/b20-13+/t19-/m0/s1.

What are the key properties of (E)-N-[(2S)-1-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]propan-2-yl]-2-cyano-4-methyl-4-(oxetan-3-ylamino)pent-2-enamide?

(E)-N-[(2S)-1-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]propan-2-yl]-2-cyano-4-methyl-4-(oxetan-3-ylamino)pent-2-enamide has a molecular weight of 568.64 g/mol, XLogP of 2.68, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2S)-1-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]propan-2-yl]-2-cyano-4-methyl-4-(oxetan-3-ylamino)pent-2-enamide is sourced from PubChem (CID 122511748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).