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

C18H22N8O4S — CID 58315162

IUPAC(3E)-3-[[4-(cyclopropylamino)-2-(4-methylsulfonylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCS(=O)(=O)N1CCN(c2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1
InChIInChI=1S/C18H22N8O4S/c1-31(29,30)25-6-4-24(5-7-25)17-22-15-12(8-11-9-14(27)21-16(11)28)10-19-26(15)18(23-17)20-13-2-3-13/h8,10,13H,2-7,9H2,1H3,(H,20,22,23)(H,21,27,28)/b11-8+
InChIKeyAOMKTGMBMVKDEK-DHZHZOJOSA-N
MW446.49 g/mol
LogP-0.79
Rot. Bonds5

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

(3E)-3-[[4-(cyclopropylamino)-2-(4-methylsulfonylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58315162) has the molecular formula C18H22N8O4S and a molecular weight of 446.49 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-(4-methylsulfonylpiperazin-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-methylsulfonylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58315162
Molecular FormulaC18H22N8O4S
Molecular Weight446.49 g/mol
Exact Mass446.15
IUPAC Name(3E)-3-[[4-(cyclopropylamino)-2-(4-methylsulfonylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCS(=O)(=O)N1CCN(c2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)CC1
InChIInChI=1S/C18H22N8O4S/c1-31(29,30)25-6-4-24(5-7-25)17-22-15-12(8-11-9-14(27)21-16(11)28)10-19-26(15)18(23-17)20-13-2-3-13/h8,10,13H,2-7,9H2,1H3,(H,20,22,23)(H,21,27,28)/b11-8+
InChIKeyAOMKTGMBMVKDEK-DHZHZOJOSA-N
XLogP-0.79
TPSA141.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 5-0.79
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-[[2-(1-cyclopropylethylamino)-4-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196551
(3E)-3-[[2-[[4-(dimethylamino)cyclohexyl]amino]-4-(3-fluoropyrrolidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196598
(3E)-3-[[4-[(3S)-3-fluoropyrrolidin-1-yl]-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196634
(3E)-3-[[4-(3-fluoropyrrolidin-1-yl)-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196642
(3E)-3-[[2-[[(1S)-1-cyclopropylethyl]amino]-4-[(3S)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196868
(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-[[2-(cyclopropylmethylamino)-4-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58313733
(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-[[7-(cyclopropylamino)-5-[(3R)-3-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
CID 58313864
(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

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-(4-methylsulfonylpiperazin-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-methylsulfonylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58315162) is (3E)-3-[[4-(cyclopropylamino)-2-(4-methylsulfonylpiperazin-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-methylsulfonylpiperazin-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-methylsulfonylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is CS(=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-methylsulfonylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is AOMKTGMBMVKDEK-DHZHZOJOSA-N. The full InChI is InChI=1S/C18H22N8O4S/c1-31(29,30)25-6-4-24(5-7-25)17-22-15-12(8-11-9-14(27)21-16(11)28)10-19-26(15)18(23-17)20-13-2-3-13/h8,10,13H,2-7,9H2,1H3,(H,20,22,23)(H,21,27,28)/b11-8+.
What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-(4-methylsulfonylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-(cyclopropylamino)-2-(4-methylsulfonylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 446.49 g/mol, XLogP of -0.79, 5 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-methylsulfonylpiperazin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58315162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).