2-(4-ethyl-3H-1,3-thiazol-2-ylidene)-2-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethylamino]pyrimidin-4-yl]acetonitrile

C23H28N8S — CID 69314025

IUPAC2-(4-ethyl-3H-1,3-thiazol-2-ylidene)-2-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethylamino]pyrimidin-4-yl]acetonitrile
SMILESCCC1=CSC(=C(C#N)c2ccnc(NCCc3ccc(N4CCN(C)CC4)nc3)n2)N1
InChIInChI=1S/C23H28N8S/c1-3-18-16-32-22(28-18)19(14-24)20-7-9-26-23(29-20)25-8-6-17-4-5-21(27-15-17)31-12-10-30(2)11-13-31/h4-5,7,9,15-16,28H,3,6,8,10-13H2,1-2H3,(H,25,26,29)
InChIKeyXTUNJKXYWXQUDW-UHFFFAOYSA-N
MW448.60 g/mol
LogP3.06
Rot. Bonds7

About 2-(4-ethyl-3H-1,3-thiazol-2-ylidene)-2-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethylamino]pyrimidin-4-yl]acetonitrile

2-(4-ethyl-3H-1,3-thiazol-2-ylidene)-2-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethylamino]pyrimidin-4-yl]acetonitrile (PubChem CID 69314025) has the molecular formula C23H28N8S and a molecular weight of 448.60 g/mol. Its IUPAC name is 2-(4-ethyl-3H-1,3-thiazol-2-ylidene)-2-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethylamino]pyrimidin-4-yl]acetonitrile.

Molecular Properties

Compound Name2-(4-ethyl-3H-1,3-thiazol-2-ylidene)-2-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethylamino]pyrimidin-4-yl]acetonitrile
PubChem CID69314025
Molecular FormulaC23H28N8S
Molecular Weight448.60 g/mol
Exact Mass448.22
IUPAC Name2-(4-ethyl-3H-1,3-thiazol-2-ylidene)-2-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethylamino]pyrimidin-4-yl]acetonitrile
SMILESCCC1=CSC(=C(C#N)c2ccnc(NCCc3ccc(N4CCN(C)CC4)nc3)n2)N1
InChIInChI=1S/C23H28N8S/c1-3-18-16-32-22(28-18)19(14-24)20-7-9-26-23(29-20)25-8-6-17-4-5-21(27-15-17)31-12-10-30(2)11-13-31/h4-5,7,9,15-16,28H,3,6,8,10-13H2,1-2H3,(H,25,26,29)
InChIKeyXTUNJKXYWXQUDW-UHFFFAOYSA-N
XLogP3.06
TPSA93.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.60
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-(4-ethyl-3H-1,3-thiazol-2-ylidene)-2-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethylamino]pyrimidin-4-yl]acetonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-3H-1,3-thiazol-2-ylidene)-2-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethylamino]pyrimidin-4-yl]acetonitrile?
The IUPAC name of 2-(4-ethyl-3H-1,3-thiazol-2-ylidene)-2-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethylamino]pyrimidin-4-yl]acetonitrile (CID 69314025) is 2-(4-ethyl-3H-1,3-thiazol-2-ylidene)-2-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethylamino]pyrimidin-4-yl]acetonitrile.
What is the SMILES notation for 2-(4-ethyl-3H-1,3-thiazol-2-ylidene)-2-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethylamino]pyrimidin-4-yl]acetonitrile?
The canonical SMILES for 2-(4-ethyl-3H-1,3-thiazol-2-ylidene)-2-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethylamino]pyrimidin-4-yl]acetonitrile is CCC1=CSC(=C(C#N)c2ccnc(NCCc3ccc(N4CCN(C)CC4)nc3)n2)N1.
What is the InChIKey of 2-(4-ethyl-3H-1,3-thiazol-2-ylidene)-2-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethylamino]pyrimidin-4-yl]acetonitrile?
The InChIKey is XTUNJKXYWXQUDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N8S/c1-3-18-16-32-22(28-18)19(14-24)20-7-9-26-23(29-20)25-8-6-17-4-5-21(27-15-17)31-12-10-30(2)11-13-31/h4-5,7,9,15-16,28H,3,6,8,10-13H2,1-2H3,(H,25,26,29).
What are the key properties of 2-(4-ethyl-3H-1,3-thiazol-2-ylidene)-2-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethylamino]pyrimidin-4-yl]acetonitrile?
2-(4-ethyl-3H-1,3-thiazol-2-ylidene)-2-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethylamino]pyrimidin-4-yl]acetonitrile has a molecular weight of 448.60 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-3H-1,3-thiazol-2-ylidene)-2-[2-[2-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethylamino]pyrimidin-4-yl]acetonitrile is sourced from PubChem (CID 69314025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).