2-[[4-(2-but-2-ynoylhydrazinyl)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide

C26H27ClN10O3S — CID 131989268

About 2-[[4-(2-but-2-ynoylhydrazinyl)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide

2-[[4-(2-but-2-ynoylhydrazinyl)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide (PubChem CID 131989268) has the molecular formula C26H27ClN10O3S and a molecular weight of 595.09 g/mol. Its IUPAC name is 2-[[4-(2-but-2-ynoylhydrazinyl)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-(2-but-2-ynoylhydrazinyl)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
• PubChem CID: 131989268
• Molecular Formula: C26H27ClN10O3S
• Molecular Weight: 595.09 g/mol
• Exact Mass: 594.17
• IUPAC Name: 2-[[4-(2-but-2-ynoylhydrazinyl)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
• SMILES: CC#CC(=O)NNc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)nc(N2CCN(C(=O)C3CC3)CC2)n1
• InChI: InChI=1S/C26H27ClN10O3S/c1-3-5-19(38)34-35-24-30-23(31-25(32-24)37-12-10-36(11-13-37)22(40)16-8-9-16)33-26-28-14-18(41-26)21(39)29-20-15(2)6-4-7-17(20)27/h4,6-7,14,16H,8-13H2,1-2H3,(H,29,39)(H,34,38)(H2,28,30,31,32,33,35)
• InChIKey: MRDWELUSSQOTSS-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 157.37 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.09
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[4-(2-but-2-ynoylhydrazinyl)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide (CID 131989268) is 2-[[4-(2-but-2-ynoylhydrazinyl)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide.

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

The canonical SMILES for 2-[[4-(2-but-2-ynoylhydrazinyl)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide is CC#CC(=O)NNc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)nc(N2CCN(C(=O)C3CC3)CC2)n1.

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

The InChIKey is MRDWELUSSQOTSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN10O3S/c1-3-5-19(38)34-35-24-30-23(31-25(32-24)37-12-10-36(11-13-37)22(40)16-8-9-16)33-26-28-14-18(41-26)21(39)29-20-15(2)6-4-7-17(20)27/h4,6-7,14,16H,8-13H2,1-2H3,(H,29,39)(H,34,38)(H2,28,30,31,32,33,35).

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

2-[[4-(2-but-2-ynoylhydrazinyl)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 595.09 g/mol, XLogP of 2.81, 8 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(2-but-2-ynoylhydrazinyl)-6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 131989268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).