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

C26H21F3N6O3 — CID 89455393

IUPAC6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-[4-[3-(trifluoromethyl)phenoxy]phenyl]purin-8-one
SMILESCC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4cccc(C(F)(F)F)c4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C26H21F3N6O3/c1-2-4-21(36)33-12-11-18(14-33)35-24-22(23(30)31-15-32-24)34(25(35)37)17-7-9-19(10-8-17)38-20-6-3-5-16(13-20)26(27,28)29/h3,5-10,13,15,18H,11-12,14H2,1H3,(H2,30,31,32)/t18-/m1/s1
InChIKeyCVAYIYPPUSYVEK-GOSISDBHSA-N
MW522.49 g/mol
LogP3.77
Rot. Bonds4

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

6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-[4-[3-(trifluoromethyl)phenoxy]phenyl]purin-8-one (PubChem CID 89455393) has the molecular formula C26H21F3N6O3 and a molecular weight of 522.49 g/mol. Its IUPAC name is 6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-[4-[3-(trifluoromethyl)phenoxy]phenyl]purin-8-one.

Molecular Properties

Compound Name6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-[4-[3-(trifluoromethyl)phenoxy]phenyl]purin-8-one
PubChem CID89455393
Molecular FormulaC26H21F3N6O3
Molecular Weight522.49 g/mol
Exact Mass522.16
IUPAC Name6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-[4-[3-(trifluoromethyl)phenoxy]phenyl]purin-8-one
SMILESCC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4cccc(C(F)(F)F)c4)cc3)c3c(N)ncnc32)C1
InChIInChI=1S/C26H21F3N6O3/c1-2-4-21(36)33-12-11-18(14-33)35-24-22(23(30)31-15-32-24)34(25(35)37)17-7-9-19(10-8-17)38-20-6-3-5-16(13-20)26(27,28)29/h3,5-10,13,15,18H,11-12,14H2,1H3,(H2,30,31,32)/t18-/m1/s1
InChIKeyCVAYIYPPUSYVEK-GOSISDBHSA-N
XLogP3.77
TPSA108.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.49
LogP ≤ 53.77
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-(1-but-2-ynoylpyrrolidin-3-yl)-7-[4-(3,5-difluorophenoxy)phenyl]purin-8-one
CID 89455156
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
6-amino-9-[(3R)-1-[4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one
CID 123635135
benzyl 2-[4-[6-amino-9-(1-but-2-ynoylpyrrolidin-3-yl)-8-oxopurin-7-yl]anilino]-2-oxoacetate
CID 138705236
6-amino-9-(1-aminopiperidin-4-yl)-7-(4-phenoxyphenyl)purin-8-one
CID 130300783
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
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
(E)-2-[(3S)-3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]pyrrolidine-1-carbonyl]-3-cyclopropylprop-2-enenitrile
CID 122511592

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-[4-[3-(trifluoromethyl)phenoxy]phenyl]purin-8-one?
The IUPAC name of 6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-[4-[3-(trifluoromethyl)phenoxy]phenyl]purin-8-one (CID 89455393) is 6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-[4-[3-(trifluoromethyl)phenoxy]phenyl]purin-8-one.
What is the SMILES notation for 6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-[4-[3-(trifluoromethyl)phenoxy]phenyl]purin-8-one?
The canonical SMILES for 6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-[4-[3-(trifluoromethyl)phenoxy]phenyl]purin-8-one is CC#CC(=O)N1CC[C@@H](n2c(=O)n(-c3ccc(Oc4cccc(C(F)(F)F)c4)cc3)c3c(N)ncnc32)C1.
What is the InChIKey of 6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-[4-[3-(trifluoromethyl)phenoxy]phenyl]purin-8-one?
The InChIKey is CVAYIYPPUSYVEK-GOSISDBHSA-N. The full InChI is InChI=1S/C26H21F3N6O3/c1-2-4-21(36)33-12-11-18(14-33)35-24-22(23(30)31-15-32-24)34(25(35)37)17-7-9-19(10-8-17)38-20-6-3-5-16(13-20)26(27,28)29/h3,5-10,13,15,18H,11-12,14H2,1H3,(H2,30,31,32)/t18-/m1/s1.
What are the key properties of 6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-[4-[3-(trifluoromethyl)phenoxy]phenyl]purin-8-one?
6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-[4-[3-(trifluoromethyl)phenoxy]phenyl]purin-8-one has a molecular weight of 522.49 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[(3R)-1-but-2-ynoylpyrrolidin-3-yl]-7-[4-[3-(trifluoromethyl)phenoxy]phenyl]purin-8-one is sourced from PubChem (CID 89455393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).