(2R)-4-[4-amino-1-[[2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol

C26H19F3N6O — CID 58515015

IUPAC(2R)-4-[4-amino-1-[[2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol
SMILESC[C@@H](O)C#Cc1nn(Cc2cc3ccccc3nc2-c2ccccc2C(F)(F)F)c2ncnc(N)c12
InChIInChI=1S/C26H19F3N6O/c1-15(36)10-11-21-22-24(30)31-14-32-25(22)35(34-21)13-17-12-16-6-2-5-9-20(16)33-23(17)18-7-3-4-8-19(18)26(27,28)29/h2-9,12,14-15,36H,13H2,1H3,(H2,30,31,32)/t15-/m1/s1
InChIKeyYCFGRGIDNSXUCY-OAHLLOKOSA-N
MW488.47 g/mol
LogP4.42
Rot. Bonds3

About (2R)-4-[4-amino-1-[[2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol

(2R)-4-[4-amino-1-[[2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol (PubChem CID 58515015) has the molecular formula C26H19F3N6O and a molecular weight of 488.47 g/mol. Its IUPAC name is (2R)-4-[4-amino-1-[[2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol.

Molecular Properties

Compound Name(2R)-4-[4-amino-1-[[2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol
PubChem CID58515015
Molecular FormulaC26H19F3N6O
Molecular Weight488.47 g/mol
Exact Mass488.16
IUPAC Name(2R)-4-[4-amino-1-[[2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol
SMILESC[C@@H](O)C#Cc1nn(Cc2cc3ccccc3nc2-c2ccccc2C(F)(F)F)c2ncnc(N)c12
InChIInChI=1S/C26H19F3N6O/c1-15(36)10-11-21-22-24(30)31-14-32-25(22)35(34-21)13-17-12-16-6-2-5-9-20(16)33-23(17)18-7-3-4-8-19(18)26(27,28)29/h2-9,12,14-15,36H,13H2,1H3,(H2,30,31,32)/t15-/m1/s1
InChIKeyYCFGRGIDNSXUCY-OAHLLOKOSA-N
XLogP4.42
TPSA102.74 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.47
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2R)-4-[4-amino-1-[[2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol with MolForge

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Related Compounds

1-(1-methylethyl)-3-quinolin-6-yl-1H-pyrazolo(3,4-d)pyrimidin-4-amine
CID 24905152
1-(propan-2-yl)-3-({3-[3-(trifluoromethyl)phenyl]isoquinolin-8-yl}ethynyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 132275094
1-isopropyl-3-(quinolin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905200
6-(4-amino-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-3-yl)quinolin-2-amine
CID 24905232
4-(6-Phenylpyrazolo[1,5-a]pyrimidin-3-yl)quinoline
CID 44223354
Cyclobutanol, 3-[4-amino-5-(8-fluoro-2-phenyl-7-quinolinyl)imidazo[5,1-f][1,2,4]triazin-7-yl]-1-methyl-, cis-
CID 53319267
US11312705, Example 7
CID 142426979
7-(4-Fluorophenyl)-2-((3-fluoropyridin-2-yl) methyl)-8-(quinolin-6-yl)-[l,2,4]triazolo[l,5-c] pyrimidin-5-amine
CID 146490642
1-isopropyl-3-(2-methylquinolin-6-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905208
1-cyclopentyl-3-(quinolin-3-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905211
1-isopropyl-3-(2-methylquinolin-7-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905219
1-Propan-2-yl-3-quinolin-3-ylpyrazolo[3,4-d]pyrimidin-4-amine;hydrochloride
CID 70686738

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[4-amino-1-[[2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol?
The IUPAC name of (2R)-4-[4-amino-1-[[2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol (CID 58515015) is (2R)-4-[4-amino-1-[[2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol.
What is the SMILES notation for (2R)-4-[4-amino-1-[[2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol?
The canonical SMILES for (2R)-4-[4-amino-1-[[2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol is C[C@@H](O)C#Cc1nn(Cc2cc3ccccc3nc2-c2ccccc2C(F)(F)F)c2ncnc(N)c12.
What is the InChIKey of (2R)-4-[4-amino-1-[[2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol?
The InChIKey is YCFGRGIDNSXUCY-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H19F3N6O/c1-15(36)10-11-21-22-24(30)31-14-32-25(22)35(34-21)13-17-12-16-6-2-5-9-20(16)33-23(17)18-7-3-4-8-19(18)26(27,28)29/h2-9,12,14-15,36H,13H2,1H3,(H2,30,31,32)/t15-/m1/s1.
What are the key properties of (2R)-4-[4-amino-1-[[2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol?
(2R)-4-[4-amino-1-[[2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol has a molecular weight of 488.47 g/mol, XLogP of 4.42, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[4-amino-1-[[2-[2-(trifluoromethyl)phenyl]quinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]but-3-yn-2-ol is sourced from PubChem (CID 58515015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).