(5Z)-3-(2-aminoethyl)-5-[[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

C23H24N6O3S — CID 71471857

About (5Z)-3-(2-aminoethyl)-5-[[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]methylidene]-1,3-thiazolidine-2,4-dione

(5Z)-3-(2-aminoethyl)-5-[[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (PubChem CID 71471857) has the molecular formula C23H24N6O3S and a molecular weight of 464.55 g/mol. Its IUPAC name is (5Z)-3-(2-aminoethyl)-5-[[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5Z)-3-(2-aminoethyl)-5-[[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• PubChem CID: 71471857
• Molecular Formula: C23H24N6O3S
• Molecular Weight: 464.55 g/mol
• Exact Mass: 464.16
• IUPAC Name: (5Z)-3-(2-aminoethyl)-5-[[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
• SMILES: CC(C)(C)C(=O)c1c[nH]c2ncc(Nc3ccc(/C=C4\SC(=O)N(CCN)C4=O)cc3)nc12
• InChI: InChI=1S/C23H24N6O3S/c1-23(2,3)19(30)15-11-25-20-18(15)28-17(12-26-20)27-14-6-4-13(5-7-14)10-16-21(31)29(9-8-24)22(32)33-16/h4-7,10-12H,8-9,24H2,1-3H3,(H,25,26)(H,27,28)/b16-10-
• InChIKey: DPLSGEWWEVZDQF-YBEGLDIGSA-N
• XLogP: 3.93
• TPSA: 134.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.55
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-(2-aminoethyl)-5-[[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The IUPAC name of (5Z)-3-(2-aminoethyl)-5-[[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 71471857) is (5Z)-3-(2-aminoethyl)-5-[[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]methylidene]-1,3-thiazolidine-2,4-dione.

What is the SMILES notation for (5Z)-3-(2-aminoethyl)-5-[[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The canonical SMILES for (5Z)-3-(2-aminoethyl)-5-[[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CC(C)(C)C(=O)c1c[nH]c2ncc(Nc3ccc(/C=C4\SC(=O)N(CCN)C4=O)cc3)nc12.

What is the InChIKey of (5Z)-3-(2-aminoethyl)-5-[[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

The InChIKey is DPLSGEWWEVZDQF-YBEGLDIGSA-N. The full InChI is InChI=1S/C23H24N6O3S/c1-23(2,3)19(30)15-11-25-20-18(15)28-17(12-26-20)27-14-6-4-13(5-7-14)10-16-21(31)29(9-8-24)22(32)33-16/h4-7,10-12H,8-9,24H2,1-3H3,(H,25,26)(H,27,28)/b16-10-.

What are the key properties of (5Z)-3-(2-aminoethyl)-5-[[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]methylidene]-1,3-thiazolidine-2,4-dione?

(5Z)-3-(2-aminoethyl)-5-[[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]methylidene]-1,3-thiazolidine-2,4-dione has a molecular weight of 464.55 g/mol, XLogP of 3.93, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-3-(2-aminoethyl)-5-[[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is sourced from PubChem (CID 71471857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).