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

C24H26N8O3 — CID 58314522

IUPAC(3E)-3-[[4-(cyclopropylamino)-2-[3-(morpholin-4-ylmethyl)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(Nc4cccc(CN5CCOCC5)c4)nc23)C(=O)N1
InChIInChI=1S/C24H26N8O3/c33-20-12-16(22(34)28-20)11-17-13-25-32-21(17)29-23(30-24(32)27-18-4-5-18)26-19-3-1-2-15(10-19)14-31-6-8-35-9-7-31/h1-3,10-11,13,18H,4-9,12,14H2,(H,28,33,34)(H2,26,27,29,30)/b16-11+
InChIKeyZNUZRQSRCLMFQZ-LFIBNONCSA-N
MW474.53 g/mol
LogP1.70
Rot. Bonds7

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

(3E)-3-[[4-(cyclopropylamino)-2-[3-(morpholin-4-ylmethyl)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314522) has the molecular formula C24H26N8O3 and a molecular weight of 474.53 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-[3-(morpholin-4-ylmethyl)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[4-(cyclopropylamino)-2-[3-(morpholin-4-ylmethyl)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314522
Molecular FormulaC24H26N8O3
Molecular Weight474.53 g/mol
Exact Mass474.21
IUPAC Name(3E)-3-[[4-(cyclopropylamino)-2-[3-(morpholin-4-ylmethyl)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(NC4CC4)nc(Nc4cccc(CN5CCOCC5)c4)nc23)C(=O)N1
InChIInChI=1S/C24H26N8O3/c33-20-12-16(22(34)28-20)11-17-13-25-32-21(17)29-23(30-24(32)27-18-4-5-18)26-19-3-1-2-15(10-19)14-31-6-8-35-9-7-31/h1-3,10-11,13,18H,4-9,12,14H2,(H,28,33,34)(H2,26,27,29,30)/b16-11+
InChIKeyZNUZRQSRCLMFQZ-LFIBNONCSA-N
XLogP1.70
TPSA125.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 51.70
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'}

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

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Related Compounds

Methyl 4-[6-[4-(cyclopropylcarbamoylamino)phenyl]-4-morpholin-4-ylpyrazolo[3,4-d]pyrimidin-1-yl]piperidine-1-carboxylate
CID 44233391
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
5-[1-(1-Benzyl-piperidin-4-yl)-4-morpholin-4-yl-1H-pyrazolo[3,4-d]pyrimidin-6-yl]-1,3-dihydro-benzoimidazol-2-one
CID 44520817
N-(3-((6-((1-(2-Methoxyethyl)-1H-pyrazol-4-yl)amino)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl)phenyl)acrylamide
CID 146478990
N4-cyclopropyl-N4,1-dimethyl-N5-(2-morpholino-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-pyrazole-4,5-dicarboxamide
CID 57378068
4-N-cyclopropyl-1-methyl-5-N-(2-morpholin-4-yl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrazole-4,5-dicarboxamide
CID 67959667
2-Methyl-4-(morpholine-4-carbonyl)-2H-pyrazole-3-carboxylic acid [2-(cyclopropyl-methyl-amino)-[1,2,4]triazolo[1,5-a]pyridine-7-yl]-amide
CID 67968025
Reversan
CID 2298706

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[3-(morpholin-4-ylmethyl)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[3-(morpholin-4-ylmethyl)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314522) is (3E)-3-[[4-(cyclopropylamino)-2-[3-(morpholin-4-ylmethyl)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-(cyclopropylamino)-2-[3-(morpholin-4-ylmethyl)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[4-(cyclopropylamino)-2-[3-(morpholin-4-ylmethyl)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(NC4CC4)nc(Nc4cccc(CN5CCOCC5)c4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-[3-(morpholin-4-ylmethyl)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is ZNUZRQSRCLMFQZ-LFIBNONCSA-N. The full InChI is InChI=1S/C24H26N8O3/c33-20-12-16(22(34)28-20)11-17-13-25-32-21(17)29-23(30-24(32)27-18-4-5-18)26-19-3-1-2-15(10-19)14-31-6-8-35-9-7-31/h1-3,10-11,13,18H,4-9,12,14H2,(H,28,33,34)(H2,26,27,29,30)/b16-11+.
What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-[3-(morpholin-4-ylmethyl)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-(cyclopropylamino)-2-[3-(morpholin-4-ylmethyl)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 474.53 g/mol, XLogP of 1.70, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-(cyclopropylamino)-2-[3-(morpholin-4-ylmethyl)anilino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).