(3E)-3-[[4-(cyclopropylamino)-2-[(1-methyl-2-oxo-3H-indol-3-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C22H20N8O3 — CID 58315086

IUPAC(3E)-3-[[4-(cyclopropylamino)-2-[(1-methyl-2-oxo-3H-indol-3-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCN1C(=O)C(Nc2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c2ccccc21
InChIInChI=1S/C22H20N8O3/c1-29-15-5-3-2-4-14(15)17(20(29)33)26-21-27-18-12(8-11-9-16(31)25-19(11)32)10-23-30(18)22(28-21)24-13-6-7-13/h2-5,8,10,13,17H,6-7,9H2,1H3,(H,25,31,32)(H2,24,26,27,28)/b11-8+
InChIKeySYXAWLOIURHTJF-DHZHZOJOSA-N
MW444.46 g/mol
LogP1.26
Rot. Bonds5

About (3E)-3-[[4-(cyclopropylamino)-2-[(1-methyl-2-oxo-3H-indol-3-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[4-(cyclopropylamino)-2-[(1-methyl-2-oxo-3H-indol-3-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58315086) has the molecular formula C22H20N8O3 and a molecular weight of 444.46 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-[(1-methyl-2-oxo-3H-indol-3-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[4-(cyclopropylamino)-2-[(1-methyl-2-oxo-3H-indol-3-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58315086
Molecular FormulaC22H20N8O3
Molecular Weight444.46 g/mol
Exact Mass444.17
IUPAC Name(3E)-3-[[4-(cyclopropylamino)-2-[(1-methyl-2-oxo-3H-indol-3-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCN1C(=O)C(Nc2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c2ccccc21
InChIInChI=1S/C22H20N8O3/c1-29-15-5-3-2-4-14(15)17(20(29)33)26-21-27-18-12(8-11-9-16(31)25-19(11)32)10-23-30(18)22(28-21)24-13-6-7-13/h2-5,8,10,13,17H,6-7,9H2,1H3,(H,25,31,32)(H2,24,26,27,28)/b11-8+
InChIKeySYXAWLOIURHTJF-DHZHZOJOSA-N
XLogP1.26
TPSA133.62 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.46
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3E)-3-[[4-(cyclopropylamino)-2-[(1-methyl-2-oxo-3H-indol-3-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione with MolForge

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Related Compounds

4-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]cyclohexane-1-carbonitrile
CID 58314676
(3E)-3-[[4-(cyclopropylamino)-2-(1-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196536
(3E)-3-[[4-(cyclopropylamino)-2-(2-methylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314961
2-[[4-(cyclopropylamino)-8-[(E)-(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetic acid
CID 58314492
(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
(3E)-3-[[4-(cyclopropylamino)-2-[(2-methoxyphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314809
3-[[4-(cyclopropylamino)-2-(dicyclopropylmethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 67051493
(3E)-3-[[4-(cyclopropylamino)-2-[(4-hydroxyphenyl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314470
(3E)-3-[[2-[(4-bromophenyl)methylamino]-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58313829
2-[[4-(cyclopropylamino)-8-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-2-phenylacetonitrile
CID 67065680
(3E)-3-[[4-(cyclopropylamino)-2-(dimethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196803
(3E)-3-[[4-(cyclopropylamino)-2-(2,2,2-trifluoroethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314769

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[(1-methyl-2-oxo-3H-indol-3-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[(1-methyl-2-oxo-3H-indol-3-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58315086) is (3E)-3-[[4-(cyclopropylamino)-2-[(1-methyl-2-oxo-3H-indol-3-yl)amino]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-[(1-methyl-2-oxo-3H-indol-3-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[4-(cyclopropylamino)-2-[(1-methyl-2-oxo-3H-indol-3-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is CN1C(=O)C(Nc2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c2ccccc21.
What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-[(1-methyl-2-oxo-3H-indol-3-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is SYXAWLOIURHTJF-DHZHZOJOSA-N. The full InChI is InChI=1S/C22H20N8O3/c1-29-15-5-3-2-4-14(15)17(20(29)33)26-21-27-18-12(8-11-9-16(31)25-19(11)32)10-23-30(18)22(28-21)24-13-6-7-13/h2-5,8,10,13,17H,6-7,9H2,1H3,(H,25,31,32)(H2,24,26,27,28)/b11-8+.
What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-[(1-methyl-2-oxo-3H-indol-3-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-(cyclopropylamino)-2-[(1-methyl-2-oxo-3H-indol-3-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 444.46 g/mol, XLogP of 1.26, 5 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-[(1-methyl-2-oxo-3H-indol-3-yl)amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58315086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).