4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine-8-carbaldehyde;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C24H25N11O3S2 — CID 158318815

IUPAC4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine-8-carbaldehyde;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCSc1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.CSc1nc(NC2CC2)n2ncc(C=O)c2n1
InChIInChI=1S/C14H14N6O2S.C10H11N5OS/c1-23-14-18-11-8(4-7-5-10(21)17-12(7)22)6-15-20(11)13(19-14)16-9-2-3-9;1-17-10-13-8-6(5-16)4-11-15(8)9(14-10)12-7-2-3-7/h4,6,9H,2-3,5H2,1H3,(H,16,18,19)(H,17,21,22);4-5,7H,2-3H2,1H3,(H,12,13,14)/b7-4+;
InChIKeyGOOZXCZQERNSLI-KQGICBIGSA-N
MW579.67 g/mol
LogP2.08
Rot. Bonds8

About 4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine-8-carbaldehyde;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine-8-carbaldehyde;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 158318815) has the molecular formula C24H25N11O3S2 and a molecular weight of 579.67 g/mol. Its IUPAC name is 4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine-8-carbaldehyde;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine-8-carbaldehyde;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID158318815
Molecular FormulaC24H25N11O3S2
Molecular Weight579.67 g/mol
Exact Mass579.16
IUPAC Name4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine-8-carbaldehyde;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCSc1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.CSc1nc(NC2CC2)n2ncc(C=O)c2n1
InChIInChI=1S/C14H14N6O2S.C10H11N5OS/c1-23-14-18-11-8(4-7-5-10(21)17-12(7)22)6-15-20(11)13(19-14)16-9-2-3-9;1-17-10-13-8-6(5-16)4-11-15(8)9(14-10)12-7-2-3-7/h4,6,9H,2-3,5H2,1H3,(H,16,18,19)(H,17,21,22);4-5,7H,2-3H2,1H3,(H,12,13,14)/b7-4+;
InChIKeyGOOZXCZQERNSLI-KQGICBIGSA-N
XLogP2.08
TPSA173.46 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.67
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine-8-carbaldehyde;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-((4-(cyclopropylamino)-2-(methylthio)pyrazolo[1,5-a][1,3,5]triazin-8-yl)methylene)pyrrolidine-2,5-dione
CID 58196493
(E)-3-((4-(cyclopropylamino)-2-(methylsulfinyl)pyrazolo[1,5-a][1,3,5]triazin-8-yl)methylene)pyrrolidine-2,5-dione
CID 58196524
(3E)-3-[[4-(cyclopropylamino)-2-[(1-methylpyrazol-4-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314851
(3E)-3-[[4-(cyclopropylamino)-2-[[1-(pyrrolidin-1-ylmethyl)cyclopropyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314950
3-[[4-(Cyclopropylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 67051462
3-[[4-(Cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 67051481
(3E)-3-[[4-(cyclopropylamino)-2-(cyclopropylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 158270385
(3E)-3-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 159001411
(4E)-4-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 159191464
4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine-8-carbaldehyde;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;3-methylidenepyrrolidine-2,5-dione
CID 159530058
5-chloro-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(3E)-3-[[5-chloro-7-(cyclopropylmethylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 160792749
5-(cyclopentylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidine-3-carbaldehyde;(3E)-3-[[5-(cyclopentylamino)-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 161155686

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine-8-carbaldehyde;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of 4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine-8-carbaldehyde;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 158318815) is 4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine-8-carbaldehyde;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for 4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine-8-carbaldehyde;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for 4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine-8-carbaldehyde;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is CSc1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.CSc1nc(NC2CC2)n2ncc(C=O)c2n1.
What is the InChIKey of 4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine-8-carbaldehyde;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is GOOZXCZQERNSLI-KQGICBIGSA-N. The full InChI is InChI=1S/C14H14N6O2S.C10H11N5OS/c1-23-14-18-11-8(4-7-5-10(21)17-12(7)22)6-15-20(11)13(19-14)16-9-2-3-9;1-17-10-13-8-6(5-16)4-11-15(8)9(14-10)12-7-2-3-7/h4,6,9H,2-3,5H2,1H3,(H,16,18,19)(H,17,21,22);4-5,7H,2-3H2,1H3,(H,12,13,14)/b7-4+;.
What are the key properties of 4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine-8-carbaldehyde;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine-8-carbaldehyde;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 579.67 g/mol, XLogP of 2.08, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazine-8-carbaldehyde;(3E)-3-[[4-(cyclopropylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 158318815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).