(5E)-5-[[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

C27H21N7O3S — CID 58009017

IUPAC(5E)-5-[[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1ccccc1-n1c(Cn2nc(/C=C3/SC(=O)NC3=O)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIInChI=1S/C27H21N7O3S/c1-14-6-3-4-9-19(14)34-17(10-16-8-5-7-15(2)21(16)26(34)36)12-33-24-22(23(28)29-13-30-24)18(32-33)11-20-25(35)31-27(37)38-20/h3-11,13H,12H2,1-2H3,(H2,28,29,30)(H,31,35,37)/b20-11+
InChIKeyWAGYRMSBBWWMBX-RGVLZGJSSA-N
MW523.58 g/mol
LogP3.70
Rot. Bonds4

About (5E)-5-[[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3-thiazolidine-2,4-dione

(5E)-5-[[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 58009017) has the molecular formula C27H21N7O3S and a molecular weight of 523.58 g/mol. Its IUPAC name is (5E)-5-[[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-5-[[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID58009017
Molecular FormulaC27H21N7O3S
Molecular Weight523.58 g/mol
Exact Mass523.14
IUPAC Name(5E)-5-[[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCc1ccccc1-n1c(Cn2nc(/C=C3/SC(=O)NC3=O)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIInChI=1S/C27H21N7O3S/c1-14-6-3-4-9-19(14)34-17(10-16-8-5-7-15(2)21(16)26(34)36)12-33-24-22(23(28)29-13-30-24)18(32-33)11-20-25(35)31-27(37)38-20/h3-11,13H,12H2,1-2H3,(H2,28,29,30)(H,31,35,37)/b20-11+
InChIKeyWAGYRMSBBWWMBX-RGVLZGJSSA-N
XLogP3.70
TPSA137.79 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.58
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze (5E)-5-[[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3-thiazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The IUPAC name of (5E)-5-[[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3-thiazolidine-2,4-dione (CID 58009017) is (5E)-5-[[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3-thiazolidine-2,4-dione.
What is the SMILES notation for (5E)-5-[[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The canonical SMILES for (5E)-5-[[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is Cc1ccccc1-n1c(Cn2nc(/C=C3/SC(=O)NC3=O)c3c(N)ncnc32)cc2cccc(C)c2c1=O.
What is the InChIKey of (5E)-5-[[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
The InChIKey is WAGYRMSBBWWMBX-RGVLZGJSSA-N. The full InChI is InChI=1S/C27H21N7O3S/c1-14-6-3-4-9-19(14)34-17(10-16-8-5-7-15(2)21(16)26(34)36)12-33-24-22(23(28)29-13-30-24)18(32-33)11-20-25(35)31-27(37)38-20/h3-11,13H,12H2,1-2H3,(H2,28,29,30)(H,31,35,37)/b20-11+.
What are the key properties of (5E)-5-[[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3-thiazolidine-2,4-dione?
(5E)-5-[[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 523.58 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[4-amino-1-[[8-methyl-2-(2-methylphenyl)-1-oxoisoquinolin-3-yl]methyl]pyrazolo[3,4-d]pyrimidin-3-yl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 58009017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).