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

C33H36N8O4 — CID 86719310

IUPAC2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile
SMILESCC(C)(C=C(C#N)C(=O)N1CCC[C@H]1Cn1c(=O)n(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21)N1CCOCC1
InChIInChI=1S/C33H36N8O4/c1-33(2,38-15-17-44-18-16-38)19-23(20-34)31(42)39-14-6-7-25(39)21-40-30-28(29(35)36-22-37-30)41(32(40)43)24-10-12-27(13-11-24)45-26-8-4-3-5-9-26/h3-5,8-13,19,22,25H,6-7,14-18,21H2,1-2H3,(H2,35,36,37)/t25-/m0/s1
InChIKeyXPVDHVYZVDTAES-VWLOTQADSA-N
MW608.70 g/mol
LogP3.51
Rot. Bonds8

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

2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile (PubChem CID 86719310) has the molecular formula C33H36N8O4 and a molecular weight of 608.70 g/mol. Its IUPAC name is 2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile.

Molecular Properties

Compound Name2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile
PubChem CID86719310
Molecular FormulaC33H36N8O4
Molecular Weight608.70 g/mol
Exact Mass608.29
IUPAC Name2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile
SMILESCC(C)(C=C(C#N)C(=O)N1CCC[C@H]1Cn1c(=O)n(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21)N1CCOCC1
InChIInChI=1S/C33H36N8O4/c1-33(2,38-15-17-44-18-16-38)19-23(20-34)31(42)39-14-6-7-25(39)21-40-30-28(29(35)36-22-37-30)41(32(40)43)24-10-12-27(13-11-24)45-26-8-4-3-5-9-26/h3-5,8-13,19,22,25H,6-7,14-18,21H2,1-2H3,(H2,35,36,37)/t25-/m0/s1
InChIKeyXPVDHVYZVDTAES-VWLOTQADSA-N
XLogP3.51
TPSA144.53 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.70
LogP ≤ 53.51
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-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile?
The IUPAC name of 2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile (CID 86719310) is 2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile.
What is the SMILES notation for 2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile?
The canonical SMILES for 2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile is CC(C)(C=C(C#N)C(=O)N1CCC[C@H]1Cn1c(=O)n(-c2ccc(Oc3ccccc3)cc2)c2c(N)ncnc21)N1CCOCC1.
What is the InChIKey of 2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile?
The InChIKey is XPVDHVYZVDTAES-VWLOTQADSA-N. The full InChI is InChI=1S/C33H36N8O4/c1-33(2,38-15-17-44-18-16-38)19-23(20-34)31(42)39-14-6-7-25(39)21-40-30-28(29(35)36-22-37-30)41(32(40)43)24-10-12-27(13-11-24)45-26-8-4-3-5-9-26/h3-5,8-13,19,22,25H,6-7,14-18,21H2,1-2H3,(H2,35,36,37)/t25-/m0/s1.
What are the key properties of 2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile?
2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile has a molecular weight of 608.70 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]methyl]pyrrolidine-1-carbonyl]-4-methyl-4-morpholin-4-ylpent-2-enenitrile is sourced from PubChem (CID 86719310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).