(E)-2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-3-(3-methyloxetan-3-yl)prop-2-enenitrile

C30H29N7O4 — CID 122511611

About (E)-2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-3-(3-methyloxetan-3-yl)prop-2-enenitrile

(E)-2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-3-(3-methyloxetan-3-yl)prop-2-enenitrile (PubChem CID 122511611) has the molecular formula C30H29N7O4 and a molecular weight of 551.61 g/mol. Its IUPAC name is (E)-2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-3-(3-methyloxetan-3-yl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-3-(3-methyloxetan-3-yl)prop-2-enenitrile
• PubChem CID: 122511611
• Molecular Formula: C30H29N7O4
• Molecular Weight: 551.61 g/mol
• Exact Mass: 551.23
• IUPAC Name: (E)-2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-3-(3-methyloxetan-3-yl)prop-2-enenitrile
• SMILES: CC1(/C=C(\C#N)C(=O)N2CCC[C@H](n3c(=O)n(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)COC1
• InChI: InChI=1S/C30H29N7O4/c1-30(17-40-18-30)14-20(15-31)28(38)35-13-5-6-22(16-35)37-27-25(26(32)33-19-34-27)36(29(37)39)21-9-11-24(12-10-21)41-23-7-3-2-4-8-23/h2-4,7-12,14,19,22H,5-6,13,16-18H2,1H3,(H2,32,33,34)/b20-14+/t22-/m0/s1
• InChIKey: CNJZLLYPWXSIFH-FGGAIWKESA-N
• XLogP: 3.61
• TPSA: 141.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.61
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	1
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 (E)-2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-3-(3-methyloxetan-3-yl)prop-2-enenitrile?

The IUPAC name of (E)-2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-3-(3-methyloxetan-3-yl)prop-2-enenitrile (CID 122511611) is (E)-2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-3-(3-methyloxetan-3-yl)prop-2-enenitrile.

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

The canonical SMILES for (E)-2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-3-(3-methyloxetan-3-yl)prop-2-enenitrile is CC1(/C=C(\C#N)C(=O)N2CCC[C@H](n3c(=O)n(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)C2)COC1.

What is the InChIKey of (E)-2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-3-(3-methyloxetan-3-yl)prop-2-enenitrile?

The InChIKey is CNJZLLYPWXSIFH-FGGAIWKESA-N. The full InChI is InChI=1S/C30H29N7O4/c1-30(17-40-18-30)14-20(15-31)28(38)35-13-5-6-22(16-35)37-27-25(26(32)33-19-34-27)36(29(37)39)21-9-11-24(12-10-21)41-23-7-3-2-4-8-23/h2-4,7-12,14,19,22H,5-6,13,16-18H2,1H3,(H2,32,33,34)/b20-14+/t22-/m0/s1.

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

(E)-2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-3-(3-methyloxetan-3-yl)prop-2-enenitrile has a molecular weight of 551.61 g/mol, XLogP of 3.61, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]-3-(3-methyloxetan-3-yl)prop-2-enenitrile is sourced from PubChem (CID 122511611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).