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

C25H31N9O3 — CID 58313771

IUPAC(3E)-3-[[4-(2-ethoxyethylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCCOCCNc1nc(Nc2ccc(N3CCN(C)CC3)cc2)nc2c(/C=C3\CC(=O)NC3=O)cnn12
InChIInChI=1S/C25H31N9O3/c1-3-37-13-8-26-25-31-24(28-19-4-6-20(7-5-19)33-11-9-32(2)10-12-33)30-22-18(16-27-34(22)25)14-17-15-21(35)29-23(17)36/h4-7,14,16H,3,8-13,15H2,1-2H3,(H,29,35,36)(H2,26,28,30,31)/b17-14+
InChIKeyXTKHLKDTBZIMOV-SAPNQHFASA-N
MW505.58 g/mol
LogP1.50
Rot. Bonds9

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

(3E)-3-[[4-(2-ethoxyethylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58313771) has the molecular formula C25H31N9O3 and a molecular weight of 505.58 g/mol. Its IUPAC name is (3E)-3-[[4-(2-ethoxyethylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[4-(2-ethoxyethylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58313771
Molecular FormulaC25H31N9O3
Molecular Weight505.58 g/mol
Exact Mass505.25
IUPAC Name(3E)-3-[[4-(2-ethoxyethylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCCOCCNc1nc(Nc2ccc(N3CCN(C)CC3)cc2)nc2c(/C=C3\CC(=O)NC3=O)cnn12
InChIInChI=1S/C25H31N9O3/c1-3-37-13-8-26-25-31-24(28-19-4-6-20(7-5-19)33-11-9-32(2)10-12-33)30-22-18(16-27-34(22)25)14-17-15-21(35)29-23(17)36/h4-7,14,16H,3,8-13,15H2,1-2H3,(H,29,35,36)(H2,26,28,30,31)/b17-14+
InChIKeyXTKHLKDTBZIMOV-SAPNQHFASA-N
XLogP1.50
TPSA129.02 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.58
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (3E)-3-[[4-(2-ethoxyethylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione with MolForge

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Related Compounds

4-(3-fluoro-azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid (2-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-amide
CID 57377956
4-N,2-dimethyl-3-N-(2-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-4-N-(2,2,2-trifluoroethyl)pyrazole-3,4-dicarboxamide
CID 57378176
N-[2-[2-fluoroethyl(methyl)amino]-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-1-methyl-4-(morpholine-4-carbonyl)pyrazole-5-carboxamide
CID 57378392
4-(azetidine-1-carbonyl)-1-methyl-N-(2-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazole-5-carboxamide
CID 71538147
2-Methyl-4-(morpholine-4-carbonyl)-2H-pyrazole-3-carboxylic acid (2-diethylamino-[1,2,4]triazolo [1,5-a]pyridin-6-yl)-amide
CID 71538688
N-(3-((6-((1-(2-Methoxyethyl)-1H-pyrazol-4-yl)amino)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl)phenyl)acrylamide
CID 146478990
N-(2-(dimethylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1-methyl-4-(morpholine-4-carbonyl)-1H-pyrazole-5-carboxamide
CID 57377848
N4,N4-diethyl-1-methyl-N5-(2-morpholino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-pyrazole-4,5-dicarboxamide
CID 57377851
N4,N4,1-trimethyl-N5-(2-morpholino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-pyrazole-4,5-dicarboxamide
CID 57377852
N4-ethyl-N4,1-dimethyl-N5-(2-morpholino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-pyrazole-4,5-dicarboxamide
CID 57377853
1-methyl-N-(2-morpholino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-4-(pyrrolidine-1-carbonyl)-1H-pyrazole-5-carboxamide
CID 57377955
N4-cyclopentyl-N4,1-dimethyl-N5-(2-morpholino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-pyrazole-4,5-dicarboxamide
CID 57378067

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(2-ethoxyethylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[4-(2-ethoxyethylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58313771) is (3E)-3-[[4-(2-ethoxyethylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[4-(2-ethoxyethylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[4-(2-ethoxyethylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is CCOCCNc1nc(Nc2ccc(N3CCN(C)CC3)cc2)nc2c(/C=C3\CC(=O)NC3=O)cnn12.
What is the InChIKey of (3E)-3-[[4-(2-ethoxyethylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is XTKHLKDTBZIMOV-SAPNQHFASA-N. The full InChI is InChI=1S/C25H31N9O3/c1-3-37-13-8-26-25-31-24(28-19-4-6-20(7-5-19)33-11-9-32(2)10-12-33)30-22-18(16-27-34(22)25)14-17-15-21(35)29-23(17)36/h4-7,14,16H,3,8-13,15H2,1-2H3,(H,29,35,36)(H2,26,28,30,31)/b17-14+.
What are the key properties of (3E)-3-[[4-(2-ethoxyethylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-(2-ethoxyethylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 505.58 g/mol, XLogP of 1.50, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-(2-ethoxyethylamino)-2-[4-(4-methylpiperazin-1-yl)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58313771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).