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

C25H21FN6O3 — CID 89455384

IUPAC6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-7-[4-(4-fluorophenoxy)phenyl]purin-8-one
SMILESCC#CC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4ccc(F)cc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C25H21FN6O3/c1-2-3-21(33)30-13-12-18(14-30)32-24-22(23(27)28-15-29-24)31(25(32)34)17-6-10-20(11-7-17)35-19-8-4-16(26)5-9-19/h4-11,15,18H,12-14H2,1H3,(H2,27,28,29)
InChIKeyPMNRIBRSLKHZKI-UHFFFAOYSA-N
MW472.48 g/mol
LogP2.89
Rot. Bonds4

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

6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-7-[4-(4-fluorophenoxy)phenyl]purin-8-one (PubChem CID 89455384) has the molecular formula C25H21FN6O3 and a molecular weight of 472.48 g/mol. Its IUPAC name is 6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-7-[4-(4-fluorophenoxy)phenyl]purin-8-one.

Molecular Properties

Compound Name6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-7-[4-(4-fluorophenoxy)phenyl]purin-8-one
PubChem CID89455384
Molecular FormulaC25H21FN6O3
Molecular Weight472.48 g/mol
Exact Mass472.17
IUPAC Name6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-7-[4-(4-fluorophenoxy)phenyl]purin-8-one
SMILESCC#CC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4ccc(F)cc4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C25H21FN6O3/c1-2-3-21(33)30-13-12-18(14-30)32-24-22(23(27)28-15-29-24)31(25(32)34)17-6-10-20(11-7-17)35-19-8-4-16(26)5-9-19/h4-11,15,18H,12-14H2,1H3,(H2,27,28,29)
InChIKeyPMNRIBRSLKHZKI-UHFFFAOYSA-N
XLogP2.89
TPSA108.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.48
LogP ≤ 52.89
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-(3,5-difluorophenoxy)phenyl]purin-8-one
CID 89455156
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
tert-butyl 4-[4-[6-amino-7-[6-(4-fluorophenoxy)-3-pyridinyl]-8-oxopurin-9-yl]piperidin-1-yl]piperidine-1-carboxylate
CID 175992145

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-7-[4-(4-fluorophenoxy)phenyl]purin-8-one?
The IUPAC name of 6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-7-[4-(4-fluorophenoxy)phenyl]purin-8-one (CID 89455384) is 6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-7-[4-(4-fluorophenoxy)phenyl]purin-8-one.
What is the SMILES notation for 6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-7-[4-(4-fluorophenoxy)phenyl]purin-8-one?
The canonical SMILES for 6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-7-[4-(4-fluorophenoxy)phenyl]purin-8-one is CC#CC(=O)N1CCC(n2c(=O)n(-c3ccc(Oc4ccc(F)cc4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-7-[4-(4-fluorophenoxy)phenyl]purin-8-one?
The InChIKey is PMNRIBRSLKHZKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O3/c1-2-3-21(33)30-13-12-18(14-30)32-24-22(23(27)28-15-29-24)31(25(32)34)17-6-10-20(11-7-17)35-19-8-4-16(26)5-9-19/h4-11,15,18H,12-14H2,1H3,(H2,27,28,29).
What are the key properties of 6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-7-[4-(4-fluorophenoxy)phenyl]purin-8-one?
6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-7-[4-(4-fluorophenoxy)phenyl]purin-8-one has a molecular weight of 472.48 g/mol, XLogP of 2.89, 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-(4-fluorophenoxy)phenyl]purin-8-one is sourced from PubChem (CID 89455384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).