2-[[6-(4-methylpiperazin-1-yl)-2-[4-(2-oxobut-3-enyl)phenyl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile

C23H23N7OS2 — CID 58263505

IUPAC2-[[6-(4-methylpiperazin-1-yl)-2-[4-(2-oxobut-3-enyl)phenyl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
SMILESC=CC(=O)Cc1ccc(Sc2nc(Nc3ncc(C#N)s3)cc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C23H23N7OS2/c1-3-17(31)12-16-4-6-18(7-5-16)32-23-27-20(26-22-25-15-19(14-24)33-22)13-21(28-23)30-10-8-29(2)9-11-30/h3-7,13,15H,1,8-12H2,2H3,(H,25,26,27,28)
InChIKeyBDUQZBFMBYGUFT-UHFFFAOYSA-N
MW477.62 g/mol
LogP3.75
Rot. Bonds8

About 2-[[6-(4-methylpiperazin-1-yl)-2-[4-(2-oxobut-3-enyl)phenyl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile

2-[[6-(4-methylpiperazin-1-yl)-2-[4-(2-oxobut-3-enyl)phenyl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile (PubChem CID 58263505) has the molecular formula C23H23N7OS2 and a molecular weight of 477.62 g/mol. Its IUPAC name is 2-[[6-(4-methylpiperazin-1-yl)-2-[4-(2-oxobut-3-enyl)phenyl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name2-[[6-(4-methylpiperazin-1-yl)-2-[4-(2-oxobut-3-enyl)phenyl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
PubChem CID58263505
Molecular FormulaC23H23N7OS2
Molecular Weight477.62 g/mol
Exact Mass477.14
IUPAC Name2-[[6-(4-methylpiperazin-1-yl)-2-[4-(2-oxobut-3-enyl)phenyl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
SMILESC=CC(=O)Cc1ccc(Sc2nc(Nc3ncc(C#N)s3)cc(N3CCN(C)CC3)n2)cc1
InChIInChI=1S/C23H23N7OS2/c1-3-17(31)12-16-4-6-18(7-5-16)32-23-27-20(26-22-25-15-19(14-24)33-22)13-21(28-23)30-10-8-29(2)9-11-30/h3-7,13,15H,1,8-12H2,2H3,(H,25,26,27,28)
InChIKeyBDUQZBFMBYGUFT-UHFFFAOYSA-N
XLogP3.75
TPSA98.04 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.62
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[[6-(4-methylpiperazin-1-yl)-2-[4-(2-oxobut-3-enyl)phenyl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile 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-[[6-(4-methylpiperazin-1-yl)-2-[4-(2-oxobut-3-enyl)phenyl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[6-(4-methylpiperazin-1-yl)-2-[4-(2-oxobut-3-enyl)phenyl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile (CID 58263505) is 2-[[6-(4-methylpiperazin-1-yl)-2-[4-(2-oxobut-3-enyl)phenyl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[[6-(4-methylpiperazin-1-yl)-2-[4-(2-oxobut-3-enyl)phenyl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[6-(4-methylpiperazin-1-yl)-2-[4-(2-oxobut-3-enyl)phenyl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile is C=CC(=O)Cc1ccc(Sc2nc(Nc3ncc(C#N)s3)cc(N3CCN(C)CC3)n2)cc1.
What is the InChIKey of 2-[[6-(4-methylpiperazin-1-yl)-2-[4-(2-oxobut-3-enyl)phenyl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
The InChIKey is BDUQZBFMBYGUFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7OS2/c1-3-17(31)12-16-4-6-18(7-5-16)32-23-27-20(26-22-25-15-19(14-24)33-22)13-21(28-23)30-10-8-29(2)9-11-30/h3-7,13,15H,1,8-12H2,2H3,(H,25,26,27,28).
What are the key properties of 2-[[6-(4-methylpiperazin-1-yl)-2-[4-(2-oxobut-3-enyl)phenyl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
2-[[6-(4-methylpiperazin-1-yl)-2-[4-(2-oxobut-3-enyl)phenyl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile has a molecular weight of 477.62 g/mol, XLogP of 3.75, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(4-methylpiperazin-1-yl)-2-[4-(2-oxobut-3-enyl)phenyl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 58263505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).