6-amino-7-(4-phenoxyphenyl)-9-[(3R)-1-[(E)-4-thiomorpholin-4-ylbut-2-enoyl]pyrrolidin-3-yl]purin-8-one

C29H31N7O3S — CID 89454999

IUPAC6-amino-7-(4-phenoxyphenyl)-9-[(3R)-1-[(E)-4-thiomorpholin-4-ylbut-2-enoyl]pyrrolidin-3-yl]purin-8-one
SMILESNc1ncnc2c1n(-c1ccc(Oc3ccccc3)cc1)c(=O)n2[C@@H]1CCN(C(=O)/C=C/CN2CCSCC2)C1
InChIInChI=1S/C29H31N7O3S/c30-27-26-28(32-20-31-27)36(22-12-14-34(19-22)25(37)7-4-13-33-15-17-40-18-16-33)29(38)35(26)21-8-10-24(11-9-21)39-23-5-2-1-3-6-23/h1-11,20,22H,12-19H2,(H2,30,31,32)/b7-4+/t22-/m1/s1
InChIKeyQCXVXBZLQREJLL-ZMTJCJBESA-N
MW557.68 g/mol
LogP3.34
Rot. Bonds7

About 6-amino-7-(4-phenoxyphenyl)-9-[(3R)-1-[(E)-4-thiomorpholin-4-ylbut-2-enoyl]pyrrolidin-3-yl]purin-8-one

6-amino-7-(4-phenoxyphenyl)-9-[(3R)-1-[(E)-4-thiomorpholin-4-ylbut-2-enoyl]pyrrolidin-3-yl]purin-8-one (PubChem CID 89454999) has the molecular formula C29H31N7O3S and a molecular weight of 557.68 g/mol. Its IUPAC name is 6-amino-7-(4-phenoxyphenyl)-9-[(3R)-1-[(E)-4-thiomorpholin-4-ylbut-2-enoyl]pyrrolidin-3-yl]purin-8-one.

Molecular Properties

Compound Name6-amino-7-(4-phenoxyphenyl)-9-[(3R)-1-[(E)-4-thiomorpholin-4-ylbut-2-enoyl]pyrrolidin-3-yl]purin-8-one
PubChem CID89454999
Molecular FormulaC29H31N7O3S
Molecular Weight557.68 g/mol
Exact Mass557.22
IUPAC Name6-amino-7-(4-phenoxyphenyl)-9-[(3R)-1-[(E)-4-thiomorpholin-4-ylbut-2-enoyl]pyrrolidin-3-yl]purin-8-one
SMILESNc1ncnc2c1n(-c1ccc(Oc3ccccc3)cc1)c(=O)n2[C@@H]1CCN(C(=O)/C=C/CN2CCSCC2)C1
InChIInChI=1S/C29H31N7O3S/c30-27-26-28(32-20-31-27)36(22-12-14-34(19-22)25(37)7-4-13-33-15-17-40-18-16-33)29(38)35(26)21-8-10-24(11-9-21)39-23-5-2-1-3-6-23/h1-11,20,22H,12-19H2,(H2,30,31,32)/b7-4+/t22-/m1/s1
InChIKeyQCXVXBZLQREJLL-ZMTJCJBESA-N
XLogP3.34
TPSA111.51 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.68
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

6-amino-9-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one
CID 123635135
6-amino-7-(4-chlorophenyl)-9-[(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]pyrrolidin-3-yl]purin-8-one;6-amino-9-[(3R)-1-[(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;6-amino-9-[1-[(E)-4-[cyclohexyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one;methane
CID 157352858
6-amino-9-(1-aminopiperidin-4-yl)-7-(4-phenoxyphenyl)purin-8-one
CID 130300783
(E)-2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
CID 122511592
2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-methylpent-2-enenitrile
CID 122512000
6-amino-9-[1-(7-aminoheptyl)piperidin-4-yl]-7-(4-phenoxyphenyl)purin-8-one;hydrochloride
CID 170946728
6-(hydroxyamino)-7-(4-phenoxyphenyl)-9-(1-prop-2-enoylpyrrolidin-3-yl)purin-8-one
CID 129032329
tert-butyl 3-[4-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidin-1-yl]piperidin-1-yl]azetidine-1-carboxylate
CID 176903986
2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-4-(4-ethylpiperazin-1-yl)-4-methylpent-2-enenitrile
CID 122511504
6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-7-[4-(4-fluorophenoxy)phenyl]purin-8-one
CID 89455384
tert-butyl 3-[4-[2-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidin-1-yl]ethyl]piperidin-1-yl]azetidine-1-carboxylate
CID 176903994
6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-7-[4-(3,5-difluorophenoxy)phenyl]purin-8-one
CID 89455156

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-(4-phenoxyphenyl)-9-[(3R)-1-[(E)-4-thiomorpholin-4-ylbut-2-enoyl]pyrrolidin-3-yl]purin-8-one?
The IUPAC name of 6-amino-7-(4-phenoxyphenyl)-9-[(3R)-1-[(E)-4-thiomorpholin-4-ylbut-2-enoyl]pyrrolidin-3-yl]purin-8-one (CID 89454999) is 6-amino-7-(4-phenoxyphenyl)-9-[(3R)-1-[(E)-4-thiomorpholin-4-ylbut-2-enoyl]pyrrolidin-3-yl]purin-8-one.
What is the SMILES notation for 6-amino-7-(4-phenoxyphenyl)-9-[(3R)-1-[(E)-4-thiomorpholin-4-ylbut-2-enoyl]pyrrolidin-3-yl]purin-8-one?
The canonical SMILES for 6-amino-7-(4-phenoxyphenyl)-9-[(3R)-1-[(E)-4-thiomorpholin-4-ylbut-2-enoyl]pyrrolidin-3-yl]purin-8-one is Nc1ncnc2c1n(-c1ccc(Oc3ccccc3)cc1)c(=O)n2[C@@H]1CCN(C(=O)/C=C/CN2CCSCC2)C1.
What is the InChIKey of 6-amino-7-(4-phenoxyphenyl)-9-[(3R)-1-[(E)-4-thiomorpholin-4-ylbut-2-enoyl]pyrrolidin-3-yl]purin-8-one?
The InChIKey is QCXVXBZLQREJLL-ZMTJCJBESA-N. The full InChI is InChI=1S/C29H31N7O3S/c30-27-26-28(32-20-31-27)36(22-12-14-34(19-22)25(37)7-4-13-33-15-17-40-18-16-33)29(38)35(26)21-8-10-24(11-9-21)39-23-5-2-1-3-6-23/h1-11,20,22H,12-19H2,(H2,30,31,32)/b7-4+/t22-/m1/s1.
What are the key properties of 6-amino-7-(4-phenoxyphenyl)-9-[(3R)-1-[(E)-4-thiomorpholin-4-ylbut-2-enoyl]pyrrolidin-3-yl]purin-8-one?
6-amino-7-(4-phenoxyphenyl)-9-[(3R)-1-[(E)-4-thiomorpholin-4-ylbut-2-enoyl]pyrrolidin-3-yl]purin-8-one has a molecular weight of 557.68 g/mol, XLogP of 3.34, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-(4-phenoxyphenyl)-9-[(3R)-1-[(E)-4-thiomorpholin-4-ylbut-2-enoyl]pyrrolidin-3-yl]purin-8-one is sourced from PubChem (CID 89454999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).