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

C32H33ClN12OS — CID 59600275

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

2-[[4,6-bis(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide (PubChem CID 59600275) has the molecular formula C32H33ClN12OS and a molecular weight of 669.22 g/mol. Its IUPAC name is 2-[[4,6-bis(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[4,6-bis(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
• PubChem CID: 59600275
• Molecular Formula: C32H33ClN12OS
• Molecular Weight: 669.22 g/mol
• Exact Mass: 668.23
• IUPAC Name: 2-[[4,6-bis(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide
• SMILES: Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2nc(N3CCN(c4ccncc4)CC3)nc(N3CCN(c4ccncc4)CC3)n2)s1
• InChI: InChI=1S/C32H33ClN12OS/c1-22-3-2-4-25(33)27(22)37-28(46)26-21-36-32(47-26)40-29-38-30(44-17-13-42(14-18-44)23-5-9-34-10-6-23)41-31(39-29)45-19-15-43(16-20-45)24-7-11-35-12-8-24/h2-12,21H,13-20H2,1H3,(H,37,46)(H,36,38,39,40,41)
• InChIKey: PVZSCGOPMUJOHB-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 131.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.22
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

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

The IUPAC name of 2-[[4,6-bis(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide (CID 59600275) is 2-[[4,6-bis(4-pyridin-4-ylpiperazin-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-[[4,6-bis(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[[4,6-bis(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide is Cc1cccc(Cl)c1NC(=O)c1cnc(Nc2nc(N3CCN(c4ccncc4)CC3)nc(N3CCN(c4ccncc4)CC3)n2)s1.

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

The InChIKey is PVZSCGOPMUJOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33ClN12OS/c1-22-3-2-4-25(33)27(22)37-28(46)26-21-36-32(47-26)40-29-38-30(44-17-13-42(14-18-44)23-5-9-34-10-6-23)41-31(39-29)45-19-15-43(16-20-45)24-7-11-35-12-8-24/h2-12,21H,13-20H2,1H3,(H,37,46)(H,36,38,39,40,41).

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

2-[[4,6-bis(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide has a molecular weight of 669.22 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4,6-bis(4-pyridin-4-ylpiperazin-1-yl)-1,3,5-triazin-2-yl]amino]-N-(2-chloro-6-methylphenyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 59600275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).