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

C21H21N7O3 — CID 58313866

IUPAC(3E)-3-[[4-(cyclopropylamino)-2-[3-(dimethylamino)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCN(C)c1cccc(Oc2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1
InChIInChI=1S/C21H21N7O3/c1-27(2)15-4-3-5-16(10-15)31-21-25-18-13(8-12-9-17(29)24-19(12)30)11-22-28(18)20(26-21)23-14-6-7-14/h3-5,8,10-11,14H,6-7,9H2,1-2H3,(H,23,25,26)(H,24,29,30)/b12-8+
InChIKeyFMSIVQGEOSKKDD-XYOKQWHBSA-N
MW419.45 g/mol
LogP1.99
Rot. Bonds6

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

(3E)-3-[[4-(cyclopropylamino)-2-[3-(dimethylamino)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58313866) has the molecular formula C21H21N7O3 and a molecular weight of 419.45 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-[3-(dimethylamino)phenoxy]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-(dimethylamino)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58313866
Molecular FormulaC21H21N7O3
Molecular Weight419.45 g/mol
Exact Mass419.17
IUPAC Name(3E)-3-[[4-(cyclopropylamino)-2-[3-(dimethylamino)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCN(C)c1cccc(Oc2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1
InChIInChI=1S/C21H21N7O3/c1-27(2)15-4-3-5-16(10-15)31-21-25-18-13(8-12-9-17(29)24-19(12)30)11-22-28(18)20(26-21)23-14-6-7-14/h3-5,8,10-11,14H,6-7,9H2,1-2H3,(H,23,25,26)(H,24,29,30)/b12-8+
InChIKeyFMSIVQGEOSKKDD-XYOKQWHBSA-N
XLogP1.99
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 51.99
H-Bond Donors ≤ 52
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-[3-(dimethylamino)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione with MolForge

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Related Compounds

N-[3-({2-[(Cyclopropylcarbonyl)amino]imidazo[1,2-B]pyridazin-6-Yl}oxy)phenyl]-1,3-Dimethyl-1h-Pyrazole-5-Carboxamide
CID 57505507
n-[3-({2-[(Cyclopropylcarbonyl)amino]imidazo[1,2-b]pyridazin-6-yl}oxy)phenyl]-1,5-dimethyl-1h-pyrazole-3-carboxamide
CID 57505514
N-{4-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazin-1-ylidene}methyl]phenyl}acetamide
CID 91461367
N-(3-methoxyphenyl)-1-methyl-6-(piperidin-1-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 16801460
N-(3-{[2-({1-[2-(dimethylamino)ethyl]-1H-pyrazol-4-yl}amino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy}phenyl)prop-2-enamide
CID 86679616
N-[3-[[2-[(1-methylpyrazol-3-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 89456691
N-[3-[[2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]phenyl]prop-2-enamide
CID 89457296
N-(2-methoxy-4-pyrrolidin-1-ylphenyl)-5-[[(3R)-piperidin-3-yl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 153534358
3-(dimethylamino)-N-{4-[(1E)-{2-[1-(3-methoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]hydrazin-1-ylidene}methyl]phenyl}propanamide
CID 91895696
N-(3-(8-cyano-4-(3-ethoxyphenylamino)pyrazolo[1,5-a][1,3,5]triazin-2-ylamino)phenyl)acetamide
CID 44426778
N-(3-(8-cyano-4-(3-(difluoromethoxy)phenylamino)pyrazolo[1,5-a][1,3,5]triazin-2-ylamino)phenyl)acetamide
CID 44426779
N-(3-(4-(3-methoxyphenylamino)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-6-yl)phenyl)acetamide
CID 52950046

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[3-(dimethylamino)phenoxy]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-(dimethylamino)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58313866) is (3E)-3-[[4-(cyclopropylamino)-2-[3-(dimethylamino)phenoxy]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-(dimethylamino)phenoxy]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-(dimethylamino)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is CN(C)c1cccc(Oc2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)c1.
What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-[3-(dimethylamino)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is FMSIVQGEOSKKDD-XYOKQWHBSA-N. The full InChI is InChI=1S/C21H21N7O3/c1-27(2)15-4-3-5-16(10-15)31-21-25-18-13(8-12-9-17(29)24-19(12)30)11-22-28(18)20(26-21)23-14-6-7-14/h3-5,8,10-11,14H,6-7,9H2,1-2H3,(H,23,25,26)(H,24,29,30)/b12-8+.
What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-[3-(dimethylamino)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-(cyclopropylamino)-2-[3-(dimethylamino)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 419.45 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-(cyclopropylamino)-2-[3-(dimethylamino)phenoxy]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58313866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).