6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-7-[4-(3,5-difluorophenoxy)phenyl]purin-8-one

C25H20F2N6O3 — CID 89455156

IUPAC6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-7-[4-(3,5-difluorophenoxy)phenyl]purin-8-one
SMILESCC#CC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4cc(F)cc(F)c4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C25H20F2N6O3/c1-2-3-21(34)31-9-8-18(13-31)33-24-22(23(28)29-14-30-24)32(25(33)35)17-4-6-19(7-5-17)36-20-11-15(26)10-16(27)12-20/h4-7,10-12,14,18H,8-9,13H2,1H3,(H2,28,29,30)
InChIKeyDIKKOWKGGMVPDK-UHFFFAOYSA-N
MW490.47 g/mol
LogP3.03
Rot. Bonds4

About 6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-7-[4-(3,5-difluorophenoxy)phenyl]purin-8-one

6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-7-[4-(3,5-difluorophenoxy)phenyl]purin-8-one (PubChem CID 89455156) has the molecular formula C25H20F2N6O3 and a molecular weight of 490.47 g/mol. Its IUPAC name is 6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-7-[4-(3,5-difluorophenoxy)phenyl]purin-8-one.

Molecular Properties

Compound Name6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-7-[4-(3,5-difluorophenoxy)phenyl]purin-8-one
PubChem CID89455156
Molecular FormulaC25H20F2N6O3
Molecular Weight490.47 g/mol
Exact Mass490.16
IUPAC Name6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-7-[4-(3,5-difluorophenoxy)phenyl]purin-8-one
SMILESCC#CC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4cc(F)cc(F)c4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C25H20F2N6O3/c1-2-3-21(34)31-9-8-18(13-31)33-24-22(23(28)29-14-30-24)32(25(33)35)17-4-6-19(7-5-17)36-20-11-15(26)10-16(27)12-20/h4-7,10-12,14,18H,8-9,13H2,1H3,(H2,28,29,30)
InChIKeyDIKKOWKGGMVPDK-UHFFFAOYSA-N
XLogP3.03
TPSA108.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.47
LogP ≤ 53.03
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-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
6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-2-ethyl-7-(4-phenoxyphenyl)purin-8-one
CID 175375579
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
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-9-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one
CID 123635135
(E)-2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
CID 122511592
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)-7-[4-(3,5-difluorophenoxy)phenyl]purin-8-one?
The IUPAC name of 6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-7-[4-(3,5-difluorophenoxy)phenyl]purin-8-one (CID 89455156) is 6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-7-[4-(3,5-difluorophenoxy)phenyl]purin-8-one.
What is the SMILES notation for 6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-7-[4-(3,5-difluorophenoxy)phenyl]purin-8-one?
The canonical SMILES for 6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-7-[4-(3,5-difluorophenoxy)phenyl]purin-8-one is CC#CC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4cc(F)cc(F)c4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-7-[4-(3,5-difluorophenoxy)phenyl]purin-8-one?
The InChIKey is DIKKOWKGGMVPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N6O3/c1-2-3-21(34)31-9-8-18(13-31)33-24-22(23(28)29-14-30-24)32(25(33)35)17-4-6-19(7-5-17)36-20-11-15(26)10-16(27)12-20/h4-7,10-12,14,18H,8-9,13H2,1H3,(H2,28,29,30).
What are the key properties of 6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-7-[4-(3,5-difluorophenoxy)phenyl]purin-8-one?
6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-7-[4-(3,5-difluorophenoxy)phenyl]purin-8-one has a molecular weight of 490.47 g/mol, XLogP of 3.03, 4 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)-7-[4-(3,5-difluorophenoxy)phenyl]purin-8-one is sourced from PubChem (CID 89455156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).