(3E)-3-[[7-(cyclopropylamino)-5-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

C22H22N6O2 — CID 58314797

IUPAC(3E)-3-[[7-(cyclopropylamino)-5-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCN(C)c1ccc(-c2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)cc1
InChIInChI=1S/C22H22N6O2/c1-27(2)17-7-3-13(4-8-17)18-11-19(24-16-5-6-16)28-21(25-18)15(12-23-28)9-14-10-20(29)26-22(14)30/h3-4,7-9,11-12,16,24H,5-6,10H2,1-2H3,(H,26,29,30)/b14-9+
InChIKeyARBQGYDKEMPXFR-NTEUORMPSA-N
MW402.46 g/mol
LogP2.47
Rot. Bonds5

About (3E)-3-[[7-(cyclopropylamino)-5-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione

(3E)-3-[[7-(cyclopropylamino)-5-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314797) has the molecular formula C22H22N6O2 and a molecular weight of 402.46 g/mol. Its IUPAC name is (3E)-3-[[7-(cyclopropylamino)-5-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[7-(cyclopropylamino)-5-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314797
Molecular FormulaC22H22N6O2
Molecular Weight402.46 g/mol
Exact Mass402.18
IUPAC Name(3E)-3-[[7-(cyclopropylamino)-5-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione
SMILESCN(C)c1ccc(-c2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)cc1
InChIInChI=1S/C22H22N6O2/c1-27(2)17-7-3-13(4-8-17)18-11-19(24-16-5-6-16)28-21(25-18)15(12-23-28)9-14-10-20(29)26-22(14)30/h3-4,7-9,11-12,16,24H,5-6,10H2,1-2H3,(H,26,29,30)/b14-9+
InChIKeyARBQGYDKEMPXFR-NTEUORMPSA-N
XLogP2.47
TPSA91.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.46
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3E)-3-[[7-(cyclopropylamino)-5-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-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

Selitrectinib
CID 129103609
N~4~,N~4~,1-trimethyl-N~5~-[(4R)-2-phenylimidazo[1,2-a]pyridin-7-yl]-1H-pyrazole-4,5-dicarboxamide
CID 51033482
4-(3-fluoroazetidine-1-carbonyl)-1-methyl-N-(2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-pyrazole-5-carboxamide
CID 57377630
4-(azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid (6-fluoro-2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-amide
CID 57377741
N-[5-[[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]amino]-2-methylphenyl]acetamide
CID 72163809
6-[[1-(4-cyanophenyl)-2-oxo-3-pyridinyl]amino]-N-cyclopropyl-8-(methylamino)imidazo[1,2-b]pyridazine-3-carboxamide
CID 118139924
N-(4-ethynylphenyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 46907762
N-[1-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]indol-6-yl]acetamide
CID 57384039
4-(azetidine-1-carbonyl)-2-methyl-2H-pyrazole-3-carboxylic acid [2-(3-fluoro-phenyl)-[1,2,4]triazolo[1,5-a]pyridin-7-yl]-amide
CID 67776704
N-{1-(4-Cyclopropyl-2-Fluorophenyl)-3-[1-(Propan-2-Yl)piperidin-4-Yl]-1h-Pyrazol-5-Yl}pyrazolo[1,5-A]pyrimidine-3-Carboxamide
CID 68357894
4-(azetidine-1-carbonyl)-1-methyl-N-(6-methyl-2-phenyl-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1H-pyrazole-5-carboxamide
CID 57377305
1,3-Dimethyl-7-[4-(2-methyl-imidazo[4,5-c]pyridin-1-yl)-phenyl]-4,6-dihydro-1H-pyrazolo[3,4-b][1,4]diazepin-5-one
CID 10068655

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[7-(cyclopropylamino)-5-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione (CID 58314797) is (3E)-3-[[7-(cyclopropylamino)-5-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[7-(cyclopropylamino)-5-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[7-(cyclopropylamino)-5-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is CN(C)c1ccc(-c2cc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)cc1.
What is the InChIKey of (3E)-3-[[7-(cyclopropylamino)-5-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is ARBQGYDKEMPXFR-NTEUORMPSA-N. The full InChI is InChI=1S/C22H22N6O2/c1-27(2)17-7-3-13(4-8-17)18-11-19(24-16-5-6-16)28-21(25-18)15(12-23-28)9-14-10-20(29)26-22(14)30/h3-4,7-9,11-12,16,24H,5-6,10H2,1-2H3,(H,26,29,30)/b14-9+.
What are the key properties of (3E)-3-[[7-(cyclopropylamino)-5-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[7-(cyclopropylamino)-5-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 402.46 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[7-(cyclopropylamino)-5-[4-(dimethylamino)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).