6-(hydroxyamino)-7-(4-phenoxyphenyl)-9-(1-prop-2-enoylpyrrolidin-3-yl)purin-8-one

C24H22N6O4 — CID 129032329

IUPAC6-(hydroxyamino)-7-(4-phenoxyphenyl)-9-(1-prop-2-enoylpyrrolidin-3-yl)purin-8-one
SMILESC=CC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(NO)ncnc32)C1
InChIInChI=1S/C24H22N6O4/c1-2-20(31)28-13-12-17(14-28)30-23-21(22(27-33)25-15-26-23)29(24(30)32)16-8-10-19(11-9-16)34-18-6-4-3-5-7-18/h2-11,15,17,33H,1,12-14H2,(H,25,26,27)
InChIKeyICDAETXSMDXWRK-UHFFFAOYSA-N
MW458.48 g/mol
LogP3.13
Rot. Bonds6

About 6-(hydroxyamino)-7-(4-phenoxyphenyl)-9-(1-prop-2-enoylpyrrolidin-3-yl)purin-8-one

6-(hydroxyamino)-7-(4-phenoxyphenyl)-9-(1-prop-2-enoylpyrrolidin-3-yl)purin-8-one (PubChem CID 129032329) has the molecular formula C24H22N6O4 and a molecular weight of 458.48 g/mol. Its IUPAC name is 6-(hydroxyamino)-7-(4-phenoxyphenyl)-9-(1-prop-2-enoylpyrrolidin-3-yl)purin-8-one.

Molecular Properties

Compound Name6-(hydroxyamino)-7-(4-phenoxyphenyl)-9-(1-prop-2-enoylpyrrolidin-3-yl)purin-8-one
PubChem CID129032329
Molecular FormulaC24H22N6O4
Molecular Weight458.48 g/mol
Exact Mass458.17
IUPAC Name6-(hydroxyamino)-7-(4-phenoxyphenyl)-9-(1-prop-2-enoylpyrrolidin-3-yl)purin-8-one
SMILESC=CC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(NO)ncnc32)C1
InChIInChI=1S/C24H22N6O4/c1-2-20(31)28-13-12-17(14-28)30-23-21(22(27-33)25-15-26-23)29(24(30)32)16-8-10-19(11-9-16)34-18-6-4-3-5-7-18/h2-11,15,17,33H,1,12-14H2,(H,25,26,27)
InChIKeyICDAETXSMDXWRK-UHFFFAOYSA-N
XLogP3.13
TPSA114.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.48
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-(4-phenoxyphenyl)-3-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-b]pyridin-2-one
CID 129032034
4-methoxy-3-(4-phenoxyphenyl)-1-[(3R)-1-prop-2-enoylpyrrolidin-3-yl]imidazo[4,5-c]pyridin-2-one
CID 129052418
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-phenoxyphenyl)-9-[(3R)-1-[(E)-4-thiomorpholin-4-ylbut-2-enoyl]pyrrolidin-3-yl]purin-8-one
CID 89454999
(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-aminopiperidin-4-yl)-7-(4-phenoxyphenyl)purin-8-one
CID 130300783
1-[3-[4-(4-phenoxyphenoxy)pyrrolo[3,2-d]pyrimidin-5-yl]pyrrolidin-1-yl]prop-2-en-1-one
CID 90646060
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
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
2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-3-(3-methyloxetan-3-yl)prop-2-enenitrile
CID 140641499
3-(1-aminocyclopropyl)-2-[4-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]piperidine-1-carbonyl]prop-2-enenitrile
CID 140641548

Frequently Asked Questions

What is the IUPAC name of 6-(hydroxyamino)-7-(4-phenoxyphenyl)-9-(1-prop-2-enoylpyrrolidin-3-yl)purin-8-one?
The IUPAC name of 6-(hydroxyamino)-7-(4-phenoxyphenyl)-9-(1-prop-2-enoylpyrrolidin-3-yl)purin-8-one (CID 129032329) is 6-(hydroxyamino)-7-(4-phenoxyphenyl)-9-(1-prop-2-enoylpyrrolidin-3-yl)purin-8-one.
What is the SMILES notation for 6-(hydroxyamino)-7-(4-phenoxyphenyl)-9-(1-prop-2-enoylpyrrolidin-3-yl)purin-8-one?
The canonical SMILES for 6-(hydroxyamino)-7-(4-phenoxyphenyl)-9-(1-prop-2-enoylpyrrolidin-3-yl)purin-8-one is C=CC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(NO)ncnc32)C1.
What is the InChIKey of 6-(hydroxyamino)-7-(4-phenoxyphenyl)-9-(1-prop-2-enoylpyrrolidin-3-yl)purin-8-one?
The InChIKey is ICDAETXSMDXWRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O4/c1-2-20(31)28-13-12-17(14-28)30-23-21(22(27-33)25-15-26-23)29(24(30)32)16-8-10-19(11-9-16)34-18-6-4-3-5-7-18/h2-11,15,17,33H,1,12-14H2,(H,25,26,27).
What are the key properties of 6-(hydroxyamino)-7-(4-phenoxyphenyl)-9-(1-prop-2-enoylpyrrolidin-3-yl)purin-8-one?
6-(hydroxyamino)-7-(4-phenoxyphenyl)-9-(1-prop-2-enoylpyrrolidin-3-yl)purin-8-one has a molecular weight of 458.48 g/mol, XLogP of 3.13, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxyamino)-7-(4-phenoxyphenyl)-9-(1-prop-2-enoylpyrrolidin-3-yl)purin-8-one is sourced from PubChem (CID 129032329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).