(3E)-3-[(4-anilino-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl)methylidene]pyrrolidine-2,5-dione;(3E)-3-[(4-anilino-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl)methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C61H54N20O10S2 — CID 160661552

IUPAC(3E)-3-[(4-anilino-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl)methylidene]pyrrolidine-2,5-dione;(3E)-3-[(4-anilino-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl)methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCS(=O)(=O)c1nc(Nc2ccccc2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.CS(=O)c1nc(Nc2ccccc2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.O=C1C/C(=C\c2cnn3c(Nc4ccccc4)nc(NC(c4ccccc4)N4CCOCC4)nc23)C(=O)N1
InChIInChI=1S/C27H26N8O3.C17H14N6O4S.C17H14N6O3S/c36-22-16-19(25(37)30-22)15-20-17-28-35-24(20)32-26(33-27(35)29-21-9-5-2-6-10-21)31-23(18-7-3-1-4-8-18)34-11-13-38-14-12-34;1-28(26,27)17-21-14-11(7-10-8-13(24)20-15(10)25)9-18-23(14)16(22-17)19-12-5-3-2-4-6-12;1-27(26)17-21-14-11(7-10-8-13(24)20-15(10)25)9-18-23(14)16(22-17)19-12-5-3-2-4-6-12/h1-10,15,17,23H,11-14,16H2,(H,30,36,37)(H2,29,31,32,33);2-7,9H,8H2,1H3,(H,19,21,22)(H,20,24,25);2-7,9H,8H2,1H3,(H,19,21,22)(H,20,24,25)/b19-15+;2*10-7+
InChIKeyRLSUGQRCFKLUOR-VFFWHVRPSA-N
MW1291.37 g/mol
LogP4.48
Rot. Bonds15

About (3E)-3-[(4-anilino-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl)methylidene]pyrrolidine-2,5-dione;(3E)-3-[(4-anilino-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl)methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[(4-anilino-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl)methylidene]pyrrolidine-2,5-dione;(3E)-3-[(4-anilino-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl)methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 160661552) has the molecular formula C61H54N20O10S2 and a molecular weight of 1291.37 g/mol. Its IUPAC name is (3E)-3-[(4-anilino-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl)methylidene]pyrrolidine-2,5-dione;(3E)-3-[(4-anilino-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl)methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[(4-anilino-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl)methylidene]pyrrolidine-2,5-dione;(3E)-3-[(4-anilino-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl)methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID160661552
Molecular FormulaC61H54N20O10S2
Molecular Weight1291.37 g/mol
Exact Mass1290.38
IUPAC Name(3E)-3-[(4-anilino-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl)methylidene]pyrrolidine-2,5-dione;(3E)-3-[(4-anilino-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl)methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCS(=O)(=O)c1nc(Nc2ccccc2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.CS(=O)c1nc(Nc2ccccc2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.O=C1C/C(=C\c2cnn3c(Nc4ccccc4)nc(NC(c4ccccc4)N4CCOCC4)nc23)C(=O)N1
InChIInChI=1S/C27H26N8O3.C17H14N6O4S.C17H14N6O3S/c36-22-16-19(25(37)30-22)15-20-17-28-35-24(20)32-26(33-27(35)29-21-9-5-2-6-10-21)31-23(18-7-3-1-4-8-18)34-11-13-38-14-12-34;1-28(26,27)17-21-14-11(7-10-8-13(24)20-15(10)25)9-18-23(14)16(22-17)19-12-5-3-2-4-6-12;1-27(26)17-21-14-11(7-10-8-13(24)20-15(10)25)9-18-23(14)16(22-17)19-12-5-3-2-4-6-12/h1-10,15,17,23H,11-14,16H2,(H,30,36,37)(H2,29,31,32,33);2-7,9H,8H2,1H3,(H,19,21,22)(H,20,24,25);2-7,9H,8H2,1H3,(H,19,21,22)(H,20,24,25)/b19-15+;2*10-7+
InChIKeyRLSUGQRCFKLUOR-VFFWHVRPSA-N
XLogP4.48
TPSA379.55 Ų
H-Bond Donors7
H-Bond Acceptors27
Rotatable Bonds15
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001291.37
LogP ≤ 54.48
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze (3E)-3-[(4-anilino-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl)methylidene]pyrrolidine-2,5-dione;(3E)-3-[(4-anilino-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl)methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[(4-anilino-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl)methylidene]pyrrolidine-2,5-dione;(3E)-3-[(4-anilino-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl)methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[(4-anilino-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl)methylidene]pyrrolidine-2,5-dione;(3E)-3-[(4-anilino-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl)methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 160661552) is (3E)-3-[(4-anilino-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl)methylidene]pyrrolidine-2,5-dione;(3E)-3-[(4-anilino-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl)methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[(4-anilino-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl)methylidene]pyrrolidine-2,5-dione;(3E)-3-[(4-anilino-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl)methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[(4-anilino-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl)methylidene]pyrrolidine-2,5-dione;(3E)-3-[(4-anilino-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl)methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is CS(=O)(=O)c1nc(Nc2ccccc2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.CS(=O)c1nc(Nc2ccccc2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.O=C1C/C(=C\c2cnn3c(Nc4ccccc4)nc(NC(c4ccccc4)N4CCOCC4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[(4-anilino-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl)methylidene]pyrrolidine-2,5-dione;(3E)-3-[(4-anilino-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl)methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is RLSUGQRCFKLUOR-VFFWHVRPSA-N. The full InChI is InChI=1S/C27H26N8O3.C17H14N6O4S.C17H14N6O3S/c36-22-16-19(25(37)30-22)15-20-17-28-35-24(20)32-26(33-27(35)29-21-9-5-2-6-10-21)31-23(18-7-3-1-4-8-18)34-11-13-38-14-12-34;1-28(26,27)17-21-14-11(7-10-8-13(24)20-15(10)25)9-18-23(14)16(22-17)19-12-5-3-2-4-6-12;1-27(26)17-21-14-11(7-10-8-13(24)20-15(10)25)9-18-23(14)16(22-17)19-12-5-3-2-4-6-12/h1-10,15,17,23H,11-14,16H2,(H,30,36,37)(H2,29,31,32,33);2-7,9H,8H2,1H3,(H,19,21,22)(H,20,24,25);2-7,9H,8H2,1H3,(H,19,21,22)(H,20,24,25)/b19-15+;2*10-7+.
What are the key properties of (3E)-3-[(4-anilino-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl)methylidene]pyrrolidine-2,5-dione;(3E)-3-[(4-anilino-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl)methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[(4-anilino-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl)methylidene]pyrrolidine-2,5-dione;(3E)-3-[(4-anilino-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl)methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 1291.37 g/mol, XLogP of 4.48, 15 rotatable bonds, 7 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[(4-anilino-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl)methylidene]pyrrolidine-2,5-dione;(3E)-3-[(4-anilino-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl)methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 160661552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).