6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-2-ethyl-7-(4-phenoxyphenyl)purin-8-one

C27H26N6O3 — CID 175375579

IUPAC6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-2-ethyl-7-(4-phenoxyphenyl)purin-8-one
SMILESCC#CC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)nc(CC)nc32)C1
InChIInChI=1S/C27H26N6O3/c1-3-8-23(34)31-16-15-19(17-31)33-26-24(25(28)29-22(4-2)30-26)32(27(33)35)18-11-13-21(14-12-18)36-20-9-6-5-7-10-20/h5-7,9-14,19H,4,15-17H2,1-2H3,(H2,28,29,30)
InChIKeyZRPSWKZYNYTVPD-UHFFFAOYSA-N
MW482.54 g/mol
LogP3.32
Rot. Bonds5

About 6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-2-ethyl-7-(4-phenoxyphenyl)purin-8-one

6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-2-ethyl-7-(4-phenoxyphenyl)purin-8-one (PubChem CID 175375579) has the molecular formula C27H26N6O3 and a molecular weight of 482.54 g/mol. Its IUPAC name is 6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-2-ethyl-7-(4-phenoxyphenyl)purin-8-one.

Molecular Properties

Compound Name6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-2-ethyl-7-(4-phenoxyphenyl)purin-8-one
PubChem CID175375579
Molecular FormulaC27H26N6O3
Molecular Weight482.54 g/mol
Exact Mass482.21
IUPAC Name6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-2-ethyl-7-(4-phenoxyphenyl)purin-8-one
SMILESCC#CC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)nc(CC)nc32)C1
InChIInChI=1S/C27H26N6O3/c1-3-8-23(34)31-16-15-19(17-31)33-26-24(25(28)29-22(4-2)30-26)32(27(33)35)18-11-13-21(14-12-18)36-20-9-6-5-7-10-20/h5-7,9-14,19H,4,15-17H2,1-2H3,(H2,28,29,30)
InChIKeyZRPSWKZYNYTVPD-UHFFFAOYSA-N
XLogP3.32
TPSA108.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.54
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-7-[4-(4-fluorophenoxy)phenyl]purin-8-one
CID 89455384
6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-[4-[3-(trifluoromethyl)phenoxy]phenyl]purin-8-one
CID 89455393
6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-7-[4-(3,5-difluorophenoxy)phenyl]purin-8-one
CID 89455156
1-(1-but-2-ynoylpyrrolidin-3-yl)-3-(4-phenoxyphenyl)imidazo[4,5-c]pyridin-2-one
CID 129032208
6-amino-7-[4-(1,3-benzodioxol-5-yloxy)phenyl]-9-(1-but-2-ynoylpyrrolidin-3-yl)purin-8-one
CID 89455507
6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-(4-cyclohexyloxyphenyl)purin-8-one
CID 89455060
benzyl 2-[4-[6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-8-oxopurin-7-yl]anilino]-2-oxoacetate
CID 138705236
4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]-N-phenylbenzamide;N-[4-[6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-8-oxopurin-7-yl]phenyl]-4-methylbenzamide;N-[2-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]ethyl]-N-methylbut-2-ynamide
CID 158096501
6-amino-9-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one
CID 123635135
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
6-amino-7-(4-phenoxyphenyl)-9-[(3R)-1-[(E)-4-thiomorpholin-4-ylbut-2-enoyl]pyrrolidin-3-yl]purin-8-one
CID 89454999

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-2-ethyl-7-(4-phenoxyphenyl)purin-8-one?
The IUPAC name of 6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-2-ethyl-7-(4-phenoxyphenyl)purin-8-one (CID 175375579) is 6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-2-ethyl-7-(4-phenoxyphenyl)purin-8-one.
What is the SMILES notation for 6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-2-ethyl-7-(4-phenoxyphenyl)purin-8-one?
The canonical SMILES for 6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-2-ethyl-7-(4-phenoxyphenyl)purin-8-one is CC#CC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4ccccc4)cc3)c3c(N)nc(CC)nc32)C1.
What is the InChIKey of 6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-2-ethyl-7-(4-phenoxyphenyl)purin-8-one?
The InChIKey is ZRPSWKZYNYTVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O3/c1-3-8-23(34)31-16-15-19(17-31)33-26-24(25(28)29-22(4-2)30-26)32(27(33)35)18-11-13-21(14-12-18)36-20-9-6-5-7-10-20/h5-7,9-14,19H,4,15-17H2,1-2H3,(H2,28,29,30).
What are the key properties of 6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-2-ethyl-7-(4-phenoxyphenyl)purin-8-one?
6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-2-ethyl-7-(4-phenoxyphenyl)purin-8-one has a molecular weight of 482.54 g/mol, XLogP of 3.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-2-ethyl-7-(4-phenoxyphenyl)purin-8-one is sourced from PubChem (CID 175375579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).