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

C23H26N8O2 — CID 58196703

IUPAC(3E)-3-[[4-anilino-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(Nc4ccccc4)nc(NCCCN4CCCC4)nc23)C(=O)N1
InChIInChI=1S/C23H26N8O2/c32-19-14-16(21(33)27-19)13-17-15-25-31-20(17)28-22(24-9-6-12-30-10-4-5-11-30)29-23(31)26-18-7-2-1-3-8-18/h1-3,7-8,13,15H,4-6,9-12,14H2,(H,27,32,33)(H2,24,26,28,29)/b16-13+
InChIKeyGZTRSOAFRHLJSX-DTQAZKPQSA-N
MW446.52 g/mol
LogP2.20
Rot. Bonds8

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

(3E)-3-[[4-anilino-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (PubChem CID 58196703) has the molecular formula C23H26N8O2 and a molecular weight of 446.52 g/mol. Its IUPAC name is (3E)-3-[[4-anilino-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3E)-3-[[4-anilino-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
PubChem CID58196703
Molecular FormulaC23H26N8O2
Molecular Weight446.52 g/mol
Exact Mass446.22
IUPAC Name(3E)-3-[[4-anilino-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione
SMILESO=C1C/C(=C\c2cnn3c(Nc4ccccc4)nc(NCCCN4CCCC4)nc23)C(=O)N1
InChIInChI=1S/C23H26N8O2/c32-19-14-16(21(33)27-19)13-17-15-25-31-20(17)28-22(24-9-6-12-30-10-4-5-11-30)29-23(31)26-18-7-2-1-3-8-18/h1-3,7-8,13,15H,4-6,9-12,14H2,(H,27,32,33)(H2,24,26,28,29)/b16-13+
InChIKeyGZTRSOAFRHLJSX-DTQAZKPQSA-N
XLogP2.20
TPSA116.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 52.20
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'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-anilino-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The IUPAC name of (3E)-3-[[4-anilino-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione (CID 58196703) is (3E)-3-[[4-anilino-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione.
What is the SMILES notation for (3E)-3-[[4-anilino-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The canonical SMILES for (3E)-3-[[4-anilino-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is O=C1C/C(=C\c2cnn3c(Nc4ccccc4)nc(NCCCN4CCCC4)nc23)C(=O)N1.
What is the InChIKey of (3E)-3-[[4-anilino-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
The InChIKey is GZTRSOAFRHLJSX-DTQAZKPQSA-N. The full InChI is InChI=1S/C23H26N8O2/c32-19-14-16(21(33)27-19)13-17-15-25-31-20(17)28-22(24-9-6-12-30-10-4-5-11-30)29-23(31)26-18-7-2-1-3-8-18/h1-3,7-8,13,15H,4-6,9-12,14H2,(H,27,32,33)(H2,24,26,28,29)/b16-13+.
What are the key properties of (3E)-3-[[4-anilino-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione?
(3E)-3-[[4-anilino-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione has a molecular weight of 446.52 g/mol, XLogP of 2.20, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-anilino-2-(3-pyrrolidin-1-ylpropylamino)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione is sourced from PubChem (CID 58196703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).