N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

C26H34ClN7O2S — CID 139482965

About N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide

N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 139482965) has the molecular formula C26H34ClN7O2S and a molecular weight of 544.13 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• PubChem CID: 139482965
• Molecular Formula: C26H34ClN7O2S
• Molecular Weight: 544.13 g/mol
• Exact Mass: 543.22
• IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOCC(C)C)CC2)n1
• InChI: InChI=1S/C26H34ClN7O2S/c1-17(2)16-36-13-12-33-8-10-34(11-9-33)23-14-22(29-19(4)30-23)31-26-28-15-21(37-26)25(35)32-24-18(3)6-5-7-20(24)27/h5-7,14-15,17H,8-13,16H2,1-4H3,(H,32,35)(H,28,29,30,31)
• InChIKey: BPCRIKXZSADMJZ-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.13
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 139482965) is N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOCC(C)C)CC2)n1.

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

The InChIKey is BPCRIKXZSADMJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN7O2S/c1-17(2)16-36-13-12-33-8-10-34(11-9-33)23-14-22(29-19(4)30-23)31-26-28-15-21(37-26)25(35)32-24-18(3)6-5-7-20(24)27/h5-7,14-15,17H,8-13,16H2,1-4H3,(H,32,35)(H,28,29,30,31).

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

N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 544.13 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-(2-methylpropoxy)ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 139482965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).