(E)-2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile

C32H34N8O4 — CID 75203589

IUPAC(E)-2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile
SMILESCC(C)(/C=C(\C#N)C(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)N1CCOCC1
InChIInChI=1S/C32H34N8O4/c1-32(2,38-14-16-43-17-15-38)18-22(19-33)30(41)37-13-12-24(20-37)40-29-27(28(34)35-21-36-29)39(31(40)42)23-8-10-26(11-9-23)44-25-6-4-3-5-7-25/h3-11,18,21,24H,12-17,20H2,1-2H3,(H2,34,35,36)/b22-18+
InChIKeyGJEQRVGRPUSGGH-RELWKKBWSA-N
MW594.68 g/mol
LogP3.29
Rot. Bonds7

About (E)-2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile

(E)-2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile (PubChem CID 75203589) has the molecular formula C32H34N8O4 and a molecular weight of 594.68 g/mol. Its IUPAC name is (E)-2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile.

Molecular Properties

Compound Name(E)-2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile
PubChem CID75203589
Molecular FormulaC32H34N8O4
Molecular Weight594.68 g/mol
Exact Mass594.27
IUPAC Name(E)-2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile
SMILESCC(C)(/C=C(\C#N)C(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)N1CCOCC1
InChIInChI=1S/C32H34N8O4/c1-32(2,38-14-16-43-17-15-38)18-22(19-33)30(41)37-13-12-24(20-37)40-29-27(28(34)35-21-36-29)39(31(40)42)23-8-10-26(11-9-23)44-25-6-4-3-5-7-25/h3-11,18,21,24H,12-17,20H2,1-2H3,(H2,34,35,36)/b22-18+
InChIKeyGJEQRVGRPUSGGH-RELWKKBWSA-N
XLogP3.29
TPSA144.53 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.68
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile?
The IUPAC name of (E)-2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile (CID 75203589) is (E)-2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile.
What is the SMILES notation for (E)-2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile?
The canonical SMILES for (E)-2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile is CC(C)(/C=C(\C#N)C(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)N1CCOCC1.
What is the InChIKey of (E)-2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile?
The InChIKey is GJEQRVGRPUSGGH-RELWKKBWSA-N. The full InChI is InChI=1S/C32H34N8O4/c1-32(2,38-14-16-43-17-15-38)18-22(19-33)30(41)37-13-12-24(20-37)40-29-27(28(34)35-21-36-29)39(31(40)42)23-8-10-26(11-9-23)44-25-6-4-3-5-7-25/h3-11,18,21,24H,12-17,20H2,1-2H3,(H2,34,35,36)/b22-18+.
What are the key properties of (E)-2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile?
(E)-2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile has a molecular weight of 594.68 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile is sourced from PubChem (CID 75203589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).