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

C22H21N9O2 — CID 58314852

IUPAC(3E)-3-[[4-(cyclopropylamino)-2-[(1-methylbenzimidazol-2-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCn1c(CNc2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)nc2ccccc21
InChIInChI=1S/C22H21N9O2/c1-30-16-5-3-2-4-15(16)26-17(30)11-23-21-28-19-13(8-12-9-18(32)27-20(12)33)10-24-31(19)22(29-21)25-14-6-7-14/h2-5,8,10,14H,6-7,9,11H2,1H3,(H,27,32,33)(H2,23,25,28,29)/b12-8+
InChIKeyROTRRJQUJMXCLW-XYOKQWHBSA-N
MW443.47 g/mol
LogP1.63
Rot. Bonds6

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

(3E)-3-[[4-(cyclopropylamino)-2-[(1-methylbenzimidazol-2-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58314852) has the molecular formula C22H21N9O2 and a molecular weight of 443.47 g/mol. Its IUPAC name is (3E)-3-[[4-(cyclopropylamino)-2-[(1-methylbenzimidazol-2-yl)methylamino]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-methylbenzimidazol-2-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58314852
Molecular FormulaC22H21N9O2
Molecular Weight443.47 g/mol
Exact Mass443.18
IUPAC Name(3E)-3-[[4-(cyclopropylamino)-2-[(1-methylbenzimidazol-2-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESCn1c(CNc2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)nc2ccccc21
InChIInChI=1S/C22H21N9O2/c1-30-16-5-3-2-4-15(16)26-17(30)11-23-21-28-19-13(8-12-9-18(32)27-20(12)33)10-24-31(19)22(29-21)25-14-6-7-14/h2-5,8,10,14H,6-7,9,11H2,1H3,(H,27,32,33)(H2,23,25,28,29)/b12-8+
InChIKeyROTRRJQUJMXCLW-XYOKQWHBSA-N
XLogP1.63
TPSA131.13 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.47
LogP ≤ 51.63
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'}

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Related Compounds

4-(azetidine-1-carbonyl)-1-methyl-N-[2-(1-methyl-1H-benzimidazol-2-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 71288499
N-(2-(dimethylamino)-[1,2,4]triazolo[1,5-a]pyridin-7-yl)-1-methyl-4-(pyrrolidine-1-carbonyl)-1H-pyrazole-5-carboxamide
CID 57377849
1-methyl-5-N-(2-phenylimidazo[1,2-a]pyrimidin-7-yl)-4-N-[(1-propylpyrazol-3-yl)methyl]pyrazole-4,5-dicarboxamide
CID 67388460
N-[3-[2-[3-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]pyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide
CID 127051445
N-[3-(1H-imidazol-1-yl)propyl]-7-methyl-5-phenylpyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 650076
(5S)-5-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-1-(6-fluoropyridine-3-carbonyl)pyrrolidin-2-one
CID 25101637
(2S)-1-[4-[(5-Cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-phenyl-2-pyrrolidinecarboxamide
CID 44597165
(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-(4-methylphenyl)pyrrolidine-2-carboxamide
CID 44597166
(2S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]pyrrolo[2,1-f][1,2,4]triazin-2-yl]-N-methyl-N-phenylpyrrolidine-2-carboxamide
CID 44597167
N-[1-[3-cyano-7-(cyclopropylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolo[3,2-b]pyridin-6-yl]acetamide
CID 70684312
5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(1-methyl-3-pyridin-4-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122181634
5-[[(1R,2S)-2-aminocyclohexyl]amino]-N-(1-methyl-3-pyrimidin-5-ylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 122181635

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(cyclopropylamino)-2-[(1-methylbenzimidazol-2-yl)methylamino]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-methylbenzimidazol-2-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58314852) is (3E)-3-[[4-(cyclopropylamino)-2-[(1-methylbenzimidazol-2-yl)methylamino]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-methylbenzimidazol-2-yl)methylamino]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-methylbenzimidazol-2-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is Cn1c(CNc2nc(NC3CC3)n3ncc(/C=C4\CC(=O)NC4=O)c3n2)nc2ccccc21.
What is the InChIKey of (3E)-3-[[4-(cyclopropylamino)-2-[(1-methylbenzimidazol-2-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is ROTRRJQUJMXCLW-XYOKQWHBSA-N. The full InChI is InChI=1S/C22H21N9O2/c1-30-16-5-3-2-4-15(16)26-17(30)11-23-21-28-19-13(8-12-9-18(32)27-20(12)33)10-24-31(19)22(29-21)25-14-6-7-14/h2-5,8,10,14H,6-7,9,11H2,1H3,(H,27,32,33)(H2,23,25,28,29)/b12-8+.
What are the key properties of (3E)-3-[[4-(cyclopropylamino)-2-[(1-methylbenzimidazol-2-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-(cyclopropylamino)-2-[(1-methylbenzimidazol-2-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 443.47 g/mol, XLogP of 1.63, 6 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-[(1-methylbenzimidazol-2-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58314852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).