(4E)-4-[[4-anilino-2-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one

C26H30N8O2 — CID 58196652

IUPAC(4E)-4-[[4-anilino-2-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one
SMILESC=C1NC(=O)C/C1=C\c1cnn2c(Nc3ccccc3)nc(N3CCC(N4CCOCC4)CC3)nc12
InChIInChI=1S/C26H30N8O2/c1-18-19(16-23(35)28-18)15-20-17-27-34-24(20)30-25(31-26(34)29-21-5-3-2-4-6-21)33-9-7-22(8-10-33)32-11-13-36-14-12-32/h2-6,15,17,22H,1,7-14,16H2,(H,28,35)(H,29,30,31)/b19-15+
InChIKeyZCYPUHWGCCOXCR-XDJHFCHBSA-N
MW486.58 g/mol
LogP2.59
Rot. Bonds5

About (4E)-4-[[4-anilino-2-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one

(4E)-4-[[4-anilino-2-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 58196652) has the molecular formula C26H30N8O2 and a molecular weight of 486.58 g/mol. Its IUPAC name is (4E)-4-[[4-anilino-2-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one.

Molecular Properties

Compound Name(4E)-4-[[4-anilino-2-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one
PubChem CID58196652
Molecular FormulaC26H30N8O2
Molecular Weight486.58 g/mol
Exact Mass486.25
IUPAC Name(4E)-4-[[4-anilino-2-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one
SMILESC=C1NC(=O)C/C1=C\c1cnn2c(Nc3ccccc3)nc(N3CCC(N4CCOCC4)CC3)nc12
InChIInChI=1S/C26H30N8O2/c1-18-19(16-23(35)28-18)15-20-17-27-34-24(20)30-25(31-26(34)29-21-5-3-2-4-6-21)33-9-7-22(8-10-33)32-11-13-36-14-12-32/h2-6,15,17,22H,1,7-14,16H2,(H,28,35)(H,29,30,31)/b19-15+
InChIKeyZCYPUHWGCCOXCR-XDJHFCHBSA-N
XLogP2.59
TPSA99.92 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[4-anilino-2-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The IUPAC name of (4E)-4-[[4-anilino-2-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 58196652) is (4E)-4-[[4-anilino-2-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one.
What is the SMILES notation for (4E)-4-[[4-anilino-2-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The canonical SMILES for (4E)-4-[[4-anilino-2-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one is C=C1NC(=O)C/C1=C\c1cnn2c(Nc3ccccc3)nc(N3CCC(N4CCOCC4)CC3)nc12.
What is the InChIKey of (4E)-4-[[4-anilino-2-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The InChIKey is ZCYPUHWGCCOXCR-XDJHFCHBSA-N. The full InChI is InChI=1S/C26H30N8O2/c1-18-19(16-23(35)28-18)15-20-17-27-34-24(20)30-25(31-26(34)29-21-5-3-2-4-6-21)33-9-7-22(8-10-33)32-11-13-36-14-12-32/h2-6,15,17,22H,1,7-14,16H2,(H,28,35)(H,29,30,31)/b19-15+.
What are the key properties of (4E)-4-[[4-anilino-2-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?
(4E)-4-[[4-anilino-2-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 486.58 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[4-anilino-2-(4-morpholin-4-ylpiperidin-1-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 58196652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).