3-[[4-(2-methoxyethylamino)-2-(1-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

C21H23N7O3 — CID 76721979

IUPAC3-[[4-(2-methoxyethylamino)-2-(1-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCOCCNc1nc(NC(C)c2ccccc2)nc2c(C=C3CC(=O)NC3=O)cnn12
InChIInChI=1S/C21H23N7O3/c1-13(14-6-4-3-5-7-14)24-20-26-18-16(10-15-11-17(29)25-19(15)30)12-23-28(18)21(27-20)22-8-9-31-2/h3-7,10,12-13H,8-9,11H2,1-2H3,(H,25,29,30)(H2,22,24,26,27)
InChIKeySUDCRMCCYNLBOS-UHFFFAOYSA-N
MW421.46 g/mol
LogP1.79
Rot. Bonds8

About 3-[[4-(2-methoxyethylamino)-2-(1-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione

3-[[4-(2-methoxyethylamino)-2-(1-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 76721979) has the molecular formula C21H23N7O3 and a molecular weight of 421.46 g/mol. Its IUPAC name is 3-[[4-(2-methoxyethylamino)-2-(1-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[[4-(2-methoxyethylamino)-2-(1-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID76721979
Molecular FormulaC21H23N7O3
Molecular Weight421.46 g/mol
Exact Mass421.19
IUPAC Name3-[[4-(2-methoxyethylamino)-2-(1-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCOCCNc1nc(NC(C)c2ccccc2)nc2c(C=C3CC(=O)NC3=O)cnn12
InChIInChI=1S/C21H23N7O3/c1-13(14-6-4-3-5-7-14)24-20-26-18-16(10-15-11-17(29)25-19(15)30)12-23-28(18)21(27-20)22-8-9-31-2/h3-7,10,12-13H,8-9,11H2,1-2H3,(H,25,29,30)(H2,22,24,26,27)
InChIKeySUDCRMCCYNLBOS-UHFFFAOYSA-N
XLogP1.79
TPSA122.54 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.46
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[[4-(2-methoxyethylamino)-2-(1-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(3-((6-((1-(2-Methoxyethyl)-1H-pyrazol-4-yl)amino)-1H-pyrazolo[3,4-d]pyrimidin-1-yl)methyl)phenyl)acrylamide
CID 146478990
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-(2-morpholin-4-ylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 49869937
US10829492, Example 49
CID 134480318
US10829492, Example 13
CID 134480326
N-[3-[[4-amino-3-[1-(2-methoxyethyl)pyrazol-4-yl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]phenyl]prop-2-enamide
CID 145984960
7-(difluoromethyl)-N-(1-methoxypropan-2-yl)-5-phenylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2945149
4-N-benzyl-6-N-(2-methoxyethyl)-1-methylpyrazolo[3,4-d]pyrimidine-4,6-diamine
CID 7216332
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-(1-hydroxy-2-methylpropan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 49869939
5-[2-(5-fluoro-3-pyridinyl)pyrrolidin-1-yl]-N-(1-methoxypropan-2-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67500067
5-[2-(5-fluoro-2-methyl-3-pyridinyl)pyrrolidin-1-yl]-N-(2-methoxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67500602
5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-[(2S)-1-hydroxybutan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67501260
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-N-(2-hydroxyethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 67501275

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-methoxyethylamino)-2-(1-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of 3-[[4-(2-methoxyethylamino)-2-(1-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 76721979) is 3-[[4-(2-methoxyethylamino)-2-(1-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[[4-(2-methoxyethylamino)-2-(1-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[[4-(2-methoxyethylamino)-2-(1-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is COCCNc1nc(NC(C)c2ccccc2)nc2c(C=C3CC(=O)NC3=O)cnn12.
What is the InChIKey of 3-[[4-(2-methoxyethylamino)-2-(1-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is SUDCRMCCYNLBOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N7O3/c1-13(14-6-4-3-5-7-14)24-20-26-18-16(10-15-11-17(29)25-19(15)30)12-23-28(18)21(27-20)22-8-9-31-2/h3-7,10,12-13H,8-9,11H2,1-2H3,(H,25,29,30)(H2,22,24,26,27).
What are the key properties of 3-[[4-(2-methoxyethylamino)-2-(1-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
3-[[4-(2-methoxyethylamino)-2-(1-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 421.46 g/mol, XLogP of 1.79, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-methoxyethylamino)-2-(1-phenylethylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 76721979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).