(3E)-3-[[4-(cyclopropylamino)-2-(4-ethylsulfonylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C19H24N8O4S — CID 58314745

IUPAC(3E)-3-[[4-(cyclopropylamino)-2-(4-ethylsulfonylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCCS(=O)(=O)N1CCN(c2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1
InChIInChI=1S/C19H24N8O4S/c1-2-32(30,31)26-7-5-25(6-8-26)18-23-16-13(9-12-10-15(28)22-17(12)29)11-20-27(16)19(24-18)21-14-3-4-14/h9,11,14H,2-8,10H2,1H3,(H,21,23,24)(H,22,28,29)/b12-9+
InChIKeyHJPPOLADJFOLKN-FMIVXFBMSA-N
MW460.52 g/mol
LogP-0.40
Rot. Bonds6

About (3E)-3-[[4-(cyclopropylamino)-2-(4-ethylsulfonylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[4-(cyclopropylamino)-2-(4-ethylsulfonylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314745) has the molecular formula C19H24N8O4S and a molecular weight of 460.52 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-(4-ethylsulfonylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[4-(cyclopropylamino)-2-(4-ethylsulfonylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314745
Molecular FormulaC19H24N8O4S
Molecular Weight460.52 g/mol
Exact Mass460.16
IUPAC Name(3E)-3-[[4-(cyclopropylamino)-2-(4-ethylsulfonylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCCS(=O)(=O)N1CCN(c2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1
InChIInChI=1S/C19H24N8O4S/c1-2-32(30,31)26-7-5-25(6-8-26)18-23-16-13(9-12-10-15(28)22-17(12)29)11-20-27(16)19(24-18)21-14-3-4-14/h9,11,14H,2-8,10H2,1H3,(H,21,23,24)(H,22,28,29)/b12-9+
InChIKeyHJPPOLADJFOLKN-FMIVXFBMSA-N
XLogP-0.40
TPSA141.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.52
LogP ≤ 5-0.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(3E)-3-[[4-(cyclopropylamino)-2-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196492
(3E)-3-[[2-(cyclopropylamino)-4-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196529
(3E)-3-[[4-(cyclopropylamino)-2-(4-fluoropiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58313703
(3E)-3-[[4-(cyclopropylamino)-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58313759
(3E)-3-[[4-(cyclopropylamino)-2-(3-fluoroazetidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58313992
(3E)-3-[[4-(cyclopropylamino)-2-[[4-(3,3,3-trifluoropropylsulfonylmethyl)cyclohexyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314038
(3E)-3-[[4-(cyclopropylamino)-2-(3,3,3-trifluoropropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314135
(3E)-3-[[4-(cyclopropylamino)-2-[3-(trifluoromethyl)piperidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314361
(3E)-3-[[4-(cyclopropylamino)-2-(4,4-difluoropiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314369
(3E)-3-[[4-(cyclopropylamino)-2-[(3S)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314832
(3E)-3-[[7-(cyclopropylamino)-5-[4-(2,2-difluorocyclopropanecarbonyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58314915
(3E)-3-[[2-[cyclopropyl(ethyl)amino]-4-[(3S)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 67050889

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-(4-ethylsulfonylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-(4-ethylsulfonylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314745) is (3E)-3-[[4-(cyclopropylamino)-2-(4-ethylsulfonylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[4-(cyclopropylamino)-2-(4-ethylsulfonylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[4-(cyclopropylamino)-2-(4-ethylsulfonylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is CCS(=O)(=O)N1CCN(c2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1.
What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-(4-ethylsulfonylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is HJPPOLADJFOLKN-FMIVXFBMSA-N. The full InChI is InChI=1S/C19H24N8O4S/c1-2-32(30,31)26-7-5-25(6-8-26)18-23-16-13(9-12-10-15(28)22-17(12)29)11-20-27(16)19(24-18)21-14-3-4-14/h9,11,14H,2-8,10H2,1H3,(H,21,23,24)(H,22,28,29)/b12-9+.
What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-(4-ethylsulfonylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-(cyclopropylamino)-2-(4-ethylsulfonylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 460.52 g/mol, XLogP of -0.40, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-(cyclopropylamino)-2-(4-ethylsulfonylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).