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

C29H30N12O5S2 — CID 159530058

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;3-methylidenepyrrolidine-2,5-dione
SMILESC=C1CC(=O)NC1=O.CSc1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.CSc1nc(NC2CC2)n2ncc(C=O)c2n1
InChIInChI=1S/C14H14N6O2S.C10H11N5OS.C5H5NO2/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;1-3-2-4(7)6-5(3)8/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);1-2H2,(H,6,7,8)/b7-4+;;
InChIKeyMCWNQLJDSOUAHF-RDRKJGRWSA-N
MW690.77 g/mol
LogP1.67
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;3-methylidenepyrrolidine-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;3-methylidenepyrrolidine-2,5-dione (PubChem CID 159530058) has the molecular formula C29H30N12O5S2 and a molecular weight of 690.77 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;3-methylidenepyrrolidine-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;3-methylidenepyrrolidine-2,5-dione
PubChem CID159530058
Molecular FormulaC29H30N12O5S2
Molecular Weight690.77 g/mol
Exact Mass690.19
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;3-methylidenepyrrolidine-2,5-dione
SMILESC=C1CC(=O)NC1=O.CSc1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.CSc1nc(NC2CC2)n2ncc(C=O)c2n1
InChIInChI=1S/C14H14N6O2S.C10H11N5OS.C5H5NO2/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;1-3-2-4(7)6-5(3)8/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);1-2H2,(H,6,7,8)/b7-4+;;
InChIKeyMCWNQLJDSOUAHF-RDRKJGRWSA-N
XLogP1.67
TPSA219.63 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.77
LogP ≤ 51.67
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

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;3-methylidenepyrrolidine-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

(3E)-3-[[7-(cyclopropylamino)-5-[methyl-(1-methylpyrrolidin-3-yl)amino]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[7-(cyclopropylamino)-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 144154177
(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
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
(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
(3E)-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-4-(2-methoxyethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 160168926
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
(3E)-3-[[4-(cyclopropylamino)-2-[[(1S)-1-cyclopropylethyl]amino]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 161297347
(3E)-3-[[4-(cyclopropylamino)-2-(dicyclopropylmethylamino)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 161424063
(3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfanylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-(2-methoxyethylamino)-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 161438351

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;3-methylidenepyrrolidine-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;3-methylidenepyrrolidine-2,5-dione (CID 159530058) 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;3-methylidenepyrrolidine-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;3-methylidenepyrrolidine-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;3-methylidenepyrrolidine-2,5-dione is C=C1CC(=O)NC1=O.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;3-methylidenepyrrolidine-2,5-dione?
The InChIKey is MCWNQLJDSOUAHF-RDRKJGRWSA-N. The full InChI is InChI=1S/C14H14N6O2S.C10H11N5OS.C5H5NO2/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;1-3-2-4(7)6-5(3)8/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);1-2H2,(H,6,7,8)/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;3-methylidenepyrrolidine-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;3-methylidenepyrrolidine-2,5-dione has a molecular weight of 690.77 g/mol, XLogP of 1.67, 8 rotatable bonds, 4 hydrogen bond donors, and 17 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;3-methylidenepyrrolidine-2,5-dione is sourced from PubChem (CID 159530058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).