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

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

(3E)-3-[[4-(cyclopropylamino)-2-[[2-(dimethylamino)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314226) has the molecular formula C22H24N8O2 and a molecular weight of 432.49 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-[[2-(dimethylamino)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name	(3E)-3-[[4-(cyclopropylamino)-2-[[2-(dimethylamino)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID	58314226
Molecular Formula	C22H24N8O2
Molecular Weight	432.49 g/mol
Exact Mass	432.20
IUPAC Name	(3E)-3-[[4-(cyclopropylamino)-2-[[2-(dimethylamino)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILES	CN(C)c1ccccc1CNc1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1
InChI	InChI=1S/C22H24N8O2/c1-29(2)17-6-4-3-5-13(17)11-23-21-27-19-15(9-14-10-18(31)26-20(14)32)12-24-30(19)22(28-21)25-16-7-8-16/h3-6,9,12,16H,7-8,10-11H2,1-2H3,(H,26,31,32)(H2,23,25,27,28)/b14-9+
InChIKey	RBAUHSRNYJOIEL-NTEUORMPSA-N
XLogP	1.81
TPSA	116.55 Å²
H-Bond Donors	3
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	432.49
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[[2-(dimethylamino)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[[2-(dimethylamino)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314226) is (3E)-3-[[4-(cyclopropylamino)-2-[[2-(dimethylamino)phenyl]methylamino]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-[[2-(dimethylamino)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The canonical SMILES for (3E)-3-[[4-(cyclopropylamino)-2-[[2-(dimethylamino)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is CN(C)c1ccccc1CNc1nc(NC2CC2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.

What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-[[2-(dimethylamino)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

The InChIKey is RBAUHSRNYJOIEL-NTEUORMPSA-N. The full InChI is InChI=1S/C22H24N8O2/c1-29(2)17-6-4-3-5-13(17)11-23-21-27-19-15(9-14-10-18(31)26-20(14)32)12-24-30(19)22(28-21)25-16-7-8-16/h3-6,9,12,16H,7-8,10-11H2,1-2H3,(H,26,31,32)(H2,23,25,27,28)/b14-9+.

What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-[[2-(dimethylamino)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?

(3E)-3-[[4-(cyclopropylamino)-2-[[2-(dimethylamino)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 432.49 g/mol, XLogP of 1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[4-(cyclopropylamino)-2-[[2-(dimethylamino)phenyl]methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).