3-[1-[4-amino-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylisochromen-1-one

C28H19F3N6O2 — CID 118131059

IUPAC3-[1-[4-amino-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylisochromen-1-one
SMILESCC(c1oc(=O)c2ccccc2c1-c1ccccc1)n1nc(-c2cncc(C(F)(F)F)c2)c2c(N)ncnc21
InChIInChI=1S/C28H19F3N6O2/c1-15(24-21(16-7-3-2-4-8-16)19-9-5-6-10-20(19)27(38)39-24)37-26-22(25(32)34-14-35-26)23(36-37)17-11-18(13-33-12-17)28(29,30)31/h2-15H,1H3,(H2,32,34,35)
InChIKeyWGWABCJSTRAHHX-UHFFFAOYSA-N
MW528.49 g/mol
LogP5.87
Rot. Bonds4

About 3-[1-[4-amino-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylisochromen-1-one

3-[1-[4-amino-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylisochromen-1-one (PubChem CID 118131059) has the molecular formula C28H19F3N6O2 and a molecular weight of 528.49 g/mol. Its IUPAC name is 3-[1-[4-amino-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylisochromen-1-one.

Molecular Properties

Compound Name3-[1-[4-amino-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylisochromen-1-one
PubChem CID118131059
Molecular FormulaC28H19F3N6O2
Molecular Weight528.49 g/mol
Exact Mass528.15
IUPAC Name3-[1-[4-amino-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylisochromen-1-one
SMILESCC(c1oc(=O)c2ccccc2c1-c1ccccc1)n1nc(-c2cncc(C(F)(F)F)c2)c2c(N)ncnc21
InChIInChI=1S/C28H19F3N6O2/c1-15(24-21(16-7-3-2-4-8-16)19-9-5-6-10-20(19)27(38)39-24)37-26-22(25(32)34-14-35-26)23(36-37)17-11-18(13-33-12-17)28(29,30)31/h2-15H,1H3,(H2,32,34,35)
InChIKeyWGWABCJSTRAHHX-UHFFFAOYSA-N
XLogP5.87
TPSA112.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.49
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

example 1a [WO2020200918]
CID 155166738
6-(4-Benzoylphenyl)-1-(Pyridin-4-Ylmethyl)-1h-Pyrazolo[3,4-B]pyridine-4-Carboxylic Acid
CID 60196213
3-[1-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)isochromen-1-one
CID 118131317
Ethyl 3-methyl-6-phenyl-1-pyridin-2-ylpyrazolo[3,4-b]pyridine-4-carboxylate
CID 5114916
6-(4-Fluorophenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600249
6-(2,4-Difluorophenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600250
1-(Pyridin-4-ylmethyl)-6-[4-(trifluoromethyl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600251
6-(3-Phenylphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600677
6-(4-Phenylphenyl)-1-(pyridin-4-ylmethyl)pyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 71600805
Ethyl 4-(3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)benzoate
CID 162663177
Methyl 5-[2-[4-(1-aminocyclobutyl)phenyl]-3-phenylpyrimido[1,2-b]indazol-8-yl]pyridine-2-carboxylate
CID 57378089
methyl 4-amino-1-[[5-methyl-3-(2-methylphenyl)-4-oxo-3H-naphthalen-2-yl]methyl]pyrazolo[3,4-d]pyrimidine-3-carboxylate
CID 58008681

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-amino-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylisochromen-1-one?
The IUPAC name of 3-[1-[4-amino-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylisochromen-1-one (CID 118131059) is 3-[1-[4-amino-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylisochromen-1-one.
What is the SMILES notation for 3-[1-[4-amino-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylisochromen-1-one?
The canonical SMILES for 3-[1-[4-amino-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylisochromen-1-one is CC(c1oc(=O)c2ccccc2c1-c1ccccc1)n1nc(-c2cncc(C(F)(F)F)c2)c2c(N)ncnc21.
What is the InChIKey of 3-[1-[4-amino-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylisochromen-1-one?
The InChIKey is WGWABCJSTRAHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19F3N6O2/c1-15(24-21(16-7-3-2-4-8-16)19-9-5-6-10-20(19)27(38)39-24)37-26-22(25(32)34-14-35-26)23(36-37)17-11-18(13-33-12-17)28(29,30)31/h2-15H,1H3,(H2,32,34,35).
What are the key properties of 3-[1-[4-amino-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylisochromen-1-one?
3-[1-[4-amino-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylisochromen-1-one has a molecular weight of 528.49 g/mol, XLogP of 5.87, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-amino-3-[5-(trifluoromethyl)-3-pyridinyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-4-phenylisochromen-1-one is sourced from PubChem (CID 118131059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).