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

C22H23N7O2 — CID 58196514

IUPAC(4E)-4-[[4-anilino-2-(1,4-oxazepan-4-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(N3CCCOCC3)nc12
InChIInChI=1S/C22H23N7O2/c1-15-16(13-19(30)24-15)12-17-14-23-29-20(17)26-21(28-8-5-10-31-11-9-28)27-22(29)25-18-6-3-2-4-7-18/h2-4,6-7,12,14H,1,5,8-11,13H2,(H,24,30)(H,25,26,27)/b16-12+
InChIKeyWLJIAMDXQHADCI-FOWTUZBSSA-N
MW417.47 g/mol
LogP2.51
Rot. Bonds4

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

(4E)-4-[[4-anilino-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one (PubChem CID 58196514) has the molecular formula C22H23N7O2 and a molecular weight of 417.47 g/mol. Its IUPAC name is (4E)-4-[[4-anilino-2-(1,4-oxazepan-4-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-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one
PubChem CID58196514
Molecular FormulaC22H23N7O2
Molecular Weight417.47 g/mol
Exact Mass417.19
IUPAC Name(4E)-4-[[4-anilino-2-(1,4-oxazepan-4-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(N3CCCOCC3)nc12
InChIInChI=1S/C22H23N7O2/c1-15-16(13-19(30)24-15)12-17-14-23-29-20(17)26-21(28-8-5-10-31-11-9-28)27-22(29)25-18-6-3-2-4-7-18/h2-4,6-7,12,14H,1,5,8-11,13H2,(H,24,30)(H,25,26,27)/b16-12+
InChIKeyWLJIAMDXQHADCI-FOWTUZBSSA-N
XLogP2.51
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[[4-anilino-2-(1,4-oxazepan-4-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-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one (CID 58196514) is (4E)-4-[[4-anilino-2-(1,4-oxazepan-4-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-(1,4-oxazepan-4-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-(1,4-oxazepan-4-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(N3CCCOCC3)nc12.
What is the InChIKey of (4E)-4-[[4-anilino-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?
The InChIKey is WLJIAMDXQHADCI-FOWTUZBSSA-N. The full InChI is InChI=1S/C22H23N7O2/c1-15-16(13-19(30)24-15)12-17-14-23-29-20(17)26-21(28-8-5-10-31-11-9-28)27-22(29)25-18-6-3-2-4-7-18/h2-4,6-7,12,14H,1,5,8-11,13H2,(H,24,30)(H,25,26,27)/b16-12+.
What are the key properties of (4E)-4-[[4-anilino-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one?
(4E)-4-[[4-anilino-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one has a molecular weight of 417.47 g/mol, XLogP of 2.51, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[[4-anilino-2-(1,4-oxazepan-4-yl)pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]-5-methylidenepyrrolidin-2-one is sourced from PubChem (CID 58196514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).