(3E)-3-[[4-anilino-2-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(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

C55H49N19O9S2 — CID 158533198

About (3E)-3-[[4-anilino-2-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(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-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(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 (PubChem CID 158533198) has the molecular formula C55H49N19O9S2 and a molecular weight of 1184.25 g/mol. Its IUPAC name is (3E)-3-[[4-anilino-2-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(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.

Molecular Properties

• Compound Name: (3E)-3-[[4-anilino-2-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(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
• PubChem CID: 158533198
• Molecular Formula: C55H49N19O9S2
• Molecular Weight: 1184.25 g/mol
• Exact Mass: 1183.34
• IUPAC Name: (3E)-3-[[4-anilino-2-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(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
• SMILES: CS(=O)(=O)c1nc(Nc2ccccc2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.CS(=O)c1nc(Nc2ccccc2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.C[C@H](Nc1nc(Nc2ccccc2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)C1CC1
• InChI: InChI=1S/C21H21N7O2.C17H14N6O4S.C17H14N6O3S/c1-12(13-7-8-13)23-20-26-18-15(9-14-10-17(29)25-19(14)30)11-22-28(18)21(27-20)24-16-5-3-2-4-6-16;1-28(26,27)17-21-14-11(7-10-8-13(24)20-15(10)25)9-18-23(14)16(22-17)19-12-5-3-2-4-6-12;1-27(26)17-21-14-11(7-10-8-13(24)20-15(10)25)9-18-23(14)16(22-17)19-12-5-3-2-4-6-12/h2-6,9,11-13H,7-8,10H2,1H3,(H,25,29,30)(H2,23,24,26,27);2-7,9H,8H2,1H3,(H,19,21,22)(H,20,24,25);2-7,9H,8H2,1H3,(H,19,21,22)(H,20,24,25)/b14-9+;2*10-7+/t12-;;/m0../s1
• InChIKey: HNQAPSQOEWDAPU-BNZFKWDQSA-N
• XLogP: 4.24
• TPSA: 367.08 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 25
• Rotatable Bonds: 14
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1184.25
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-anilino-2-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(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?

The IUPAC name of (3E)-3-[[4-anilino-2-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(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 (CID 158533198) is (3E)-3-[[4-anilino-2-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(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.

What is the SMILES notation for (3E)-3-[[4-anilino-2-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(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?

The canonical SMILES for (3E)-3-[[4-anilino-2-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(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 is CS(=O)(=O)c1nc(Nc2ccccc2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.CS(=O)c1nc(Nc2ccccc2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1.C[C@H](Nc1nc(Nc2ccccc2)n2ncc(/C=C3\CC(=O)NC3=O)c2n1)C1CC1.

What is the InChIKey of (3E)-3-[[4-anilino-2-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(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?

The InChIKey is HNQAPSQOEWDAPU-BNZFKWDQSA-N. The full InChI is InChI=1S/C21H21N7O2.C17H14N6O4S.C17H14N6O3S/c1-12(13-7-8-13)23-20-26-18-15(9-14-10-17(29)25-19(14)30)11-22-28(18)21(27-20)24-16-5-3-2-4-6-16;1-28(26,27)17-21-14-11(7-10-8-13(24)20-15(10)25)9-18-23(14)16(22-17)19-12-5-3-2-4-6-12;1-27(26)17-21-14-11(7-10-8-13(24)20-15(10)25)9-18-23(14)16(22-17)19-12-5-3-2-4-6-12/h2-6,9,11-13H,7-8,10H2,1H3,(H,25,29,30)(H2,23,24,26,27);2-7,9H,8H2,1H3,(H,19,21,22)(H,20,24,25);2-7,9H,8H2,1H3,(H,19,21,22)(H,20,24,25)/b14-9+;2*10-7+/t12-;;/m0../s1.

What are the key properties of (3E)-3-[[4-anilino-2-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(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-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(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 has a molecular weight of 1184.25 g/mol, XLogP of 4.24, 14 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[4-anilino-2-[[(1S)-1-cyclopropylethyl]amino]pyrazolo[1,5-a][1,3,5]triazin-8-yl]methylidene]pyrrolidine-2,5-dione;(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 is sourced from PubChem (CID 158533198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).