3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylchromen-2-one

C28H20FN5O3 — CID 122621160

IUPAC3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylchromen-2-one
SMILESCC(c1c(-c2ccccc2)c2ccccc2oc1=O)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C28H20FN5O3/c1-15(22-23(16-7-3-2-4-8-16)20-9-5-6-10-21(20)37-28(22)36)34-27-24(26(30)31-14-32-27)25(33-34)17-11-18(29)13-19(35)12-17/h2-15,35H,1H3,(H2,30,31,32)
InChIKeyMPRINAQLGUNICK-UHFFFAOYSA-N
MW493.50 g/mol
LogP5.30
Rot. Bonds4

About 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylchromen-2-one

3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylchromen-2-one (PubChem CID 122621160) has the molecular formula C28H20FN5O3 and a molecular weight of 493.50 g/mol. Its IUPAC name is 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylchromen-2-one.

Molecular Properties

Compound Name3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylchromen-2-one
PubChem CID122621160
Molecular FormulaC28H20FN5O3
Molecular Weight493.50 g/mol
Exact Mass493.16
IUPAC Name3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylchromen-2-one
SMILESCC(c1c(-c2ccccc2)c2ccccc2oc1=O)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21
InChIInChI=1S/C28H20FN5O3/c1-15(22-23(16-7-3-2-4-8-16)20-9-5-6-10-21(20)37-28(22)36)34-27-24(26(30)31-14-32-27)25(33-34)17-11-18(29)13-19(35)12-17/h2-15,35H,1H3,(H2,30,31,32)
InChIKeyMPRINAQLGUNICK-UHFFFAOYSA-N
XLogP5.30
TPSA120.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.50
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[3-(piperidin-1-ylmethyl)phenyl]isochromen-1-one
CID 118131183
3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(3,3,5,5-tetramethylcyclohexen-1-yl)isochromen-1-one
CID 159194752
3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(6-benzyl-1,2,3,6-tetrahydropyridin-4-yl)isochromen-1-one
CID 118165132
3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-[5-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]thiophen-2-yl]isochromen-1-one
CID 118131072
2-[1-[4-amino-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one
CID 53235235
2-[1-[4-amino-3-(3-propoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one
CID 58269117
3-[3-[1-[4-amino-3-(3-fluoro-5-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-oxoisochromen-4-yl]benzaldehyde
CID 118131421
2-[(1R)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one
CID 72706820
2-[(1S)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one
CID 90029858
2-[1-[4-amino-3-(1,3-dimethylindazol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-3-(3-fluorophenyl)chromen-4-one
CID 53235090
3-[4-amino-1-[1-[3-(3-fluorophenyl)-4-oxochromen-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-cyclopropylbenzamide
CID 53235086
tert-butyl 3-[4-[3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-1-oxoisochromen-4-yl]-3,6-dihydro-2H-pyridin-1-yl]azetidine-1-carboxylate
CID 118131308

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylchromen-2-one?
The IUPAC name of 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylchromen-2-one (CID 122621160) is 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylchromen-2-one.
What is the SMILES notation for 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylchromen-2-one?
The canonical SMILES for 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylchromen-2-one is CC(c1c(-c2ccccc2)c2ccccc2oc1=O)n1nc(-c2cc(O)cc(F)c2)c2c(N)ncnc21.
What is the InChIKey of 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylchromen-2-one?
The InChIKey is MPRINAQLGUNICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20FN5O3/c1-15(22-23(16-7-3-2-4-8-16)20-9-5-6-10-21(20)37-28(22)36)34-27-24(26(30)31-14-32-27)25(33-34)17-11-18(29)13-19(35)12-17/h2-15,35H,1H3,(H2,30,31,32).
What are the key properties of 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylchromen-2-one?
3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylchromen-2-one has a molecular weight of 493.50 g/mol, XLogP of 5.30, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylchromen-2-one is sourced from PubChem (CID 122621160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).