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

C25H31ClN8O2S — CID 53232769

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

2-[[6-[4-(2-amino-3-methylbutanoyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide (PubChem CID 53232769) has the molecular formula C25H31ClN8O2S and a molecular weight of 543.10 g/mol. Its IUPAC name is 2-[[6-[4-(2-amino-3-methylbutanoyl)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-(2-amino-3-methylbutanoyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
• PubChem CID: 53232769
• Molecular Formula: C25H31ClN8O2S
• Molecular Weight: 543.10 g/mol
• Exact Mass: 542.20
• IUPAC Name: 2-[[6-[4-(2-amino-3-methylbutanoyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)C(N)C(C)C)CC2)n1
• InChI: InChI=1S/C25H31ClN8O2S/c1-14(2)21(27)24(36)34-10-8-33(9-11-34)20-12-19(29-16(4)30-20)31-25-28-13-18(37-25)23(35)32-22-15(3)6-5-7-17(22)26/h5-7,12-14,21H,8-11,27H2,1-4H3,(H,32,35)(H,28,29,30,31)
• InChIKey: WTXXGBJTFUJCTH-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 129.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.10
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-(2-amino-3-methylbutanoyl)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-(2-amino-3-methylbutanoyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide (CID 53232769) is 2-[[6-[4-(2-amino-3-methylbutanoyl)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-(2-amino-3-methylbutanoyl)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-(2-amino-3-methylbutanoyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(C(=O)C(N)C(C)C)CC2)n1.

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

The InChIKey is WTXXGBJTFUJCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31ClN8O2S/c1-14(2)21(27)24(36)34-10-8-33(9-11-34)20-12-19(29-16(4)30-20)31-25-28-13-18(37-25)23(35)32-22-15(3)6-5-7-17(22)26/h5-7,12-14,21H,8-11,27H2,1-4H3,(H,32,35)(H,28,29,30,31).

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

2-[[6-[4-(2-amino-3-methylbutanoyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 543.10 g/mol, XLogP of 3.83, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[4-(2-amino-3-methylbutanoyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 53232769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).