2-[[6-[4-[(E)-but-2-enoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide

C24H26ClN7O2S — CID 126961590

About 2-[[6-[4-[(E)-but-2-enoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide

2-[[6-[4-[(E)-but-2-enoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide (PubChem CID 126961590) has the molecular formula C24H26ClN7O2S and a molecular weight of 512.04 g/mol. Its IUPAC name is 2-[[6-[4-[(E)-but-2-enoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[6-[4-[(E)-but-2-enoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
• PubChem CID: 126961590
• Molecular Formula: C24H26ClN7O2S
• Molecular Weight: 512.04 g/mol
• Exact Mass: 511.16
• IUPAC Name: 2-[[6-[4-[(E)-but-2-enoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
• SMILES: C/C=C/C(=O)N1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1
• InChI: InChI=1S/C24H26ClN7O2S/c1-4-6-21(33)32-11-9-31(10-12-32)20-13-19(27-16(3)28-20)29-24-26-14-18(35-24)23(34)30-22-15(2)7-5-8-17(22)25/h4-8,13-14H,9-12H2,1-3H3,(H,30,34)(H,26,27,28,29)/b6-4+
• InChIKey: YXCVYRQZUTUYKZ-GQCTYLIASA-N
• XLogP: 4.42
• TPSA: 103.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.04
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-[(E)-but-2-enoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[[6-[4-[(E)-but-2-enoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide (CID 126961590) is 2-[[6-[4-[(E)-but-2-enoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[[6-[4-[(E)-but-2-enoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[[6-[4-[(E)-but-2-enoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide is C/C=C/C(=O)N1CCN(c2cc(Nc3ncc(C(=O)Nc4c(C)cccc4Cl)s3)nc(C)n2)CC1.

What is the InChIKey of 2-[[6-[4-[(E)-but-2-enoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide?

The InChIKey is YXCVYRQZUTUYKZ-GQCTYLIASA-N. The full InChI is InChI=1S/C24H26ClN7O2S/c1-4-6-21(33)32-11-9-31(10-12-32)20-13-19(27-16(3)28-20)29-24-26-14-18(35-24)23(34)30-22-15(2)7-5-8-17(22)25/h4-8,13-14H,9-12H2,1-3H3,(H,30,34)(H,26,27,28,29)/b6-4+.

What are the key properties of 2-[[6-[4-[(E)-but-2-enoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide?

2-[[6-[4-[(E)-but-2-enoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 512.04 g/mol, XLogP of 4.42, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[4-[(E)-but-2-enoyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 126961590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).