N-(2,6-dimethylphenyl)-2-[[4-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide

C25H27N9OS — CID 88917088

About N-(2,6-dimethylphenyl)-2-[[4-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide

N-(2,6-dimethylphenyl)-2-[[4-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 88917088) has the molecular formula C25H27N9OS and a molecular weight of 501.62 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[[4-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-dimethylphenyl)-2-[[4-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 88917088
• Molecular Formula: C25H27N9OS
• Molecular Weight: 501.62 g/mol
• Exact Mass: 501.21
• IUPAC Name: N-(2,6-dimethylphenyl)-2-[[4-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3C)s2)nc(N2CCN(c3ccccn3)CC2)n1
• InChI: InChI=1S/C25H27N9OS/c1-16-7-6-8-17(2)21(16)30-22(35)19-15-27-25(36-19)32-23-28-18(3)29-24(31-23)34-13-11-33(12-14-34)20-9-4-5-10-26-20/h4-10,15H,11-14H2,1-3H3,(H,30,35)(H,27,28,29,31,32)
• InChIKey: HDFLSGVXDYLATK-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 112.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.62
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[[4-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-(2,6-dimethylphenyl)-2-[[4-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide (CID 88917088) is N-(2,6-dimethylphenyl)-2-[[4-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[[4-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-(2,6-dimethylphenyl)-2-[[4-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3C)s2)nc(N2CCN(c3ccccn3)CC2)n1.

What is the InChIKey of N-(2,6-dimethylphenyl)-2-[[4-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide?

The InChIKey is HDFLSGVXDYLATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N9OS/c1-16-7-6-8-17(2)21(16)30-22(35)19-15-27-25(36-19)32-23-28-18(3)29-24(31-23)34-13-11-33(12-14-34)20-9-4-5-10-26-20/h4-10,15H,11-14H2,1-3H3,(H,30,35)(H,27,28,29,31,32).

What are the key properties of N-(2,6-dimethylphenyl)-2-[[4-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide?

N-(2,6-dimethylphenyl)-2-[[4-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 501.62 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethylphenyl)-2-[[4-methyl-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 88917088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).