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

C21H21N7O3 — CID 76721969

IUPAC3-[[4-anilino-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1CC(=Cc2cnn3c(Nc4ccccc4)nc(N4CCCOCC4)nc23)C(=O)N1
InChIInChI=1S/C21H21N7O3/c29-17-12-14(19(30)24-17)11-15-13-22-28-18(15)25-20(27-7-4-9-31-10-8-27)26-21(28)23-16-5-2-1-3-6-16/h1-3,5-6,11,13H,4,7-10,12H2,(H,23,25,26)(H,24,29,30)
InChIKeyLLPUTFMYSHJOMY-UHFFFAOYSA-N
MW419.45 g/mol
LogP1.52
Rot. Bonds4

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

3-[[4-anilino-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 76721969) has the molecular formula C21H21N7O3 and a molecular weight of 419.45 g/mol. Its IUPAC name is 3-[[4-anilino-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-[[4-anilino-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID76721969
Molecular FormulaC21H21N7O3
Molecular Weight419.45 g/mol
Exact Mass419.17
IUPAC Name3-[[4-anilino-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1CC(=Cc2cnn3c(Nc4ccccc4)nc(N4CCCOCC4)nc23)C(=O)N1
InChIInChI=1S/C21H21N7O3/c29-17-12-14(19(30)24-17)11-15-13-22-28-18(15)25-20(27-7-4-9-31-10-8-27)26-21(28)23-16-5-2-1-3-6-16/h1-3,5-6,11,13H,4,7-10,12H2,(H,23,25,26)(H,24,29,30)
InChIKeyLLPUTFMYSHJOMY-UHFFFAOYSA-N
XLogP1.52
TPSA113.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 51.52
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'}

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Related Compounds

(3E)-3-[[4-anilino-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196576
(3E)-3-[[4-anilino-2-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58196688
3-[[4-anilino-2-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 76722024
2-[4-[4-anilino-8-[(2,5-dioxopyrrolidin-3-ylidene)methyl]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperazin-1-yl]pyridine-3-carbonitrile
CID 76721909
(3E)-3-[[2-(azetidin-1-yl)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314766
(3E)-3-[[4-(cyclopropylamino)-2-(4,4-difluoropiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314369
(3E)-3-[(4-anilino-2-methylsulfinylpyrazolo[1,5-a][1,3,5]triazin-8-yl)methylidene]pyrrolidine-2,5-dione;(3E)-3-[(4-anilino-2-methylsulfonylpyrazolo[1,5-a][1,3,5]triazin-8-yl)methylidene]pyrrolidine-2,5-dione;(3E)-3-[[4-anilino-2-[[morpholin-4-yl(phenyl)methyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 160661552
(3E)-3-[[4-(cyclopropylamino)-2-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58315003
(3E)-3-[[4-(cyclopropylamino)-2-[(3R)-3-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58314686
(3E)-3-[[4-(cyclopropylamino)-2-[(3S)-3-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58313923
(3E)-3-[[4-(cyclopropylamino)-2-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 58315160
3-[[2-(benzimidazol-1-yl)-4-(cyclopropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
CID 67065660

Frequently Asked Questions

What is the IUPAC name of 3-[[4-anilino-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of 3-[[4-anilino-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 76721969) is 3-[[4-anilino-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-[[4-anilino-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for 3-[[4-anilino-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is O=C1CC(=Cc2cnn3c(Nc4ccccc4)nc(N4CCCOCC4)nc23)C(=O)N1.
What is the InChIKey of 3-[[4-anilino-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is LLPUTFMYSHJOMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O3/c29-17-12-14(19(30)24-17)11-15-13-22-28-18(15)25-20(27-7-4-9-31-10-8-27)26-21(28)23-16-5-2-1-3-6-16/h1-3,5-6,11,13H,4,7-10,12H2,(H,23,25,26)(H,24,29,30).
What are the key properties of 3-[[4-anilino-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
3-[[4-anilino-2-(1,4-oxazepan-4-yl)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 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-anilino-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 76721969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).