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

C25H28N6O3S — CID 71471787

IUPAC(5Z)-3-[2-(dimethylamino)ethyl]-5-[[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(C)CCN1C(=O)S/C(=C\c2ccc(Nc3cnc4[nH]cc(C(=O)C(C)(C)C)c4n3)cc2)C1=O
InChIInChI=1S/C25H28N6O3S/c1-25(2,3)21(32)17-13-26-22-20(17)29-19(14-27-22)28-16-8-6-15(7-9-16)12-18-23(33)31(24(34)35-18)11-10-30(4)5/h6-9,12-14H,10-11H2,1-5H3,(H,26,27)(H,28,29)/b18-12-
InChIKeyKKOWZZGJBVAZER-PDGQHHTCSA-N
MW492.61 g/mol
LogP4.53
Rot. Bonds7

About (5Z)-3-[2-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-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 71471787) has the molecular formula C25H28N6O3S and a molecular weight of 492.61 g/mol. Its IUPAC name is (5Z)-3-[2-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-5-[[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
PubChem CID71471787
Molecular FormulaC25H28N6O3S
Molecular Weight492.61 g/mol
Exact Mass492.19
IUPAC Name(5Z)-3-[2-(dimethylamino)ethyl]-5-[[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]methylidene]-1,3-thiazolidine-2,4-dione
SMILESCN(C)CCN1C(=O)S/C(=C\c2ccc(Nc3cnc4[nH]cc(C(=O)C(C)(C)C)c4n3)cc2)C1=O
InChIInChI=1S/C25H28N6O3S/c1-25(2,3)21(32)17-13-26-22-20(17)29-19(14-27-22)28-16-8-6-15(7-9-16)12-18-23(33)31(24(34)35-18)11-10-30(4)5/h6-9,12-14H,10-11H2,1-5H3,(H,26,27)(H,28,29)/b18-12-
InChIKeyKKOWZZGJBVAZER-PDGQHHTCSA-N
XLogP4.53
TPSA111.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.61
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-3-[2-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-5-[[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]methylidene]-1,3-thiazolidine-2,4-dione (CID 71471787) is (5Z)-3-[2-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-5-[[4-[[7-(2,2-dimethylpropanoyl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]amino]phenyl]methylidene]-1,3-thiazolidine-2,4-dione is CN(C)CCN1C(=O)S/C(=C\c2ccc(Nc3cnc4[nH]cc(C(=O)C(C)(C)C)c4n3)cc2)C1=O.
What is the InChIKey of (5Z)-3-[2-(dimethylamino)ethyl]-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 KKOWZZGJBVAZER-PDGQHHTCSA-N. The full InChI is InChI=1S/C25H28N6O3S/c1-25(2,3)21(32)17-13-26-22-20(17)29-19(14-27-22)28-16-8-6-15(7-9-16)12-18-23(33)31(24(34)35-18)11-10-30(4)5/h6-9,12-14H,10-11H2,1-5H3,(H,26,27)(H,28,29)/b18-12-.
What are the key properties of (5Z)-3-[2-(dimethylamino)ethyl]-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-(dimethylamino)ethyl]-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 492.61 g/mol, XLogP of 4.53, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-[2-(dimethylamino)ethyl]-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 71471787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).