3-[[4-anilino-2-[(2-ethylidene-1-morpholin-4-ylpent-3-enyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C27H30N8O3 — CID 123638178

IUPAC3-[[4-anilino-2-[(2-ethylidene-1-morpholin-4-ylpent-3-enyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCC=CC(=CC)C(Nc1nc(Nc2ccccc2)n2ncc(C=C3CC(=O)NC3=O)c2n1)N1CCOCC1
InChIInChI=1S/C27H30N8O3/c1-3-8-18(4-2)23(34-11-13-38-14-12-34)31-26-32-24-20(15-19-16-22(36)30-25(19)37)17-28-35(24)27(33-26)29-21-9-6-5-7-10-21/h3-10,15,17,23H,11-14,16H2,1-2H3,(H,30,36,37)(H2,29,31,32,33)
InChIKeyADSOXFSOOQUWPJ-UHFFFAOYSA-N
MW514.59 g/mol
LogP2.89
Rot. Bonds8

About 3-[[4-anilino-2-[(2-ethylidene-1-morpholin-4-ylpent-3-enyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

3-[[4-anilino-2-[(2-ethylidene-1-morpholin-4-ylpent-3-enyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 123638178) has the molecular formula C27H30N8O3 and a molecular weight of 514.59 g/mol. Its IUPAC name is 3-[[4-anilino-2-[(2-ethylidene-1-morpholin-4-ylpent-3-enyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[[4-anilino-2-[(2-ethylidene-1-morpholin-4-ylpent-3-enyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID123638178
Molecular FormulaC27H30N8O3
Molecular Weight514.59 g/mol
Exact Mass514.24
IUPAC Name3-[[4-anilino-2-[(2-ethylidene-1-morpholin-4-ylpent-3-enyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCC=CC(=CC)C(Nc1nc(Nc2ccccc2)n2ncc(C=C3CC(=O)NC3=O)c2n1)N1CCOCC1
InChIInChI=1S/C27H30N8O3/c1-3-8-18(4-2)23(34-11-13-38-14-12-34)31-26-32-24-20(15-19-16-22(36)30-25(19)37)17-28-35(24)27(33-26)29-21-9-6-5-7-10-21/h3-10,15,17,23H,11-14,16H2,1-2H3,(H,30,36,37)(H2,29,31,32,33)
InChIKeyADSOXFSOOQUWPJ-UHFFFAOYSA-N
XLogP2.89
TPSA125.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.59
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-(4-(4-morpholino-1-(piperidin-4-yl)-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)urea
CID 44232918
Pyrazolo pyrimidine, 14
CID 44233161
Pyrazolo pyrimidine, 15
CID 44233162
Pyrazolo pyrimidine, 16
CID 44233163
Pyrazolo pyrimidine, 17
CID 44233164
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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-anilino-2-[(2-ethylidene-1-morpholin-4-ylpent-3-enyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of 3-[[4-anilino-2-[(2-ethylidene-1-morpholin-4-ylpent-3-enyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 123638178) is 3-[[4-anilino-2-[(2-ethylidene-1-morpholin-4-ylpent-3-enyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[[4-anilino-2-[(2-ethylidene-1-morpholin-4-ylpent-3-enyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[[4-anilino-2-[(2-ethylidene-1-morpholin-4-ylpent-3-enyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is CC=CC(=CC)C(Nc1nc(Nc2ccccc2)n2ncc(C=C3CC(=O)NC3=O)c2n1)N1CCOCC1.
What is the InChIKey of 3-[[4-anilino-2-[(2-ethylidene-1-morpholin-4-ylpent-3-enyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is ADSOXFSOOQUWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N8O3/c1-3-8-18(4-2)23(34-11-13-38-14-12-34)31-26-32-24-20(15-19-16-22(36)30-25(19)37)17-28-35(24)27(33-26)29-21-9-6-5-7-10-21/h3-10,15,17,23H,11-14,16H2,1-2H3,(H,30,36,37)(H2,29,31,32,33).
What are the key properties of 3-[[4-anilino-2-[(2-ethylidene-1-morpholin-4-ylpent-3-enyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
3-[[4-anilino-2-[(2-ethylidene-1-morpholin-4-ylpent-3-enyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 514.59 g/mol, XLogP of 2.89, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-anilino-2-[(2-ethylidene-1-morpholin-4-ylpent-3-enyl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 123638178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).