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

C32H34N8O4 — CID 90151389

IUPAC2-[(3R)-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)N1CC[C@@H](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)/t24-/m1/s1
InChIKeyGJEQRVGRPUSGGH-XMMPIXPASA-N
MW594.68 g/mol
LogP3.29
Rot. Bonds7

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

2-[(3R)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile (PubChem CID 90151389) has the molecular formula C32H34N8O4 and a molecular weight of 594.68 g/mol. Its IUPAC name is 2-[(3R)-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 Name2-[(3R)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile
PubChem CID90151389
Molecular FormulaC32H34N8O4
Molecular Weight594.68 g/mol
Exact Mass594.27
IUPAC Name2-[(3R)-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)N1CC[C@@H](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)/t24-/m1/s1
InChIKeyGJEQRVGRPUSGGH-XMMPIXPASA-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 2-[(3R)-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 2-[(3R)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile (CID 90151389) is 2-[(3R)-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 2-[(3R)-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 2-[(3R)-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)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)ncnc32)C1)N1CCOCC1.
What is the InChIKey of 2-[(3R)-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-XMMPIXPASA-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)/t24-/m1/s1.
What are the key properties of 2-[(3R)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile?
2-[(3R)-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 2-[(3R)-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 90151389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).