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

C28H40ClN7O2S — CID 144752979

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

N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;ethane (PubChem CID 144752979) has the molecular formula C28H40ClN7O2S and a molecular weight of 574.20 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;ethane.

Molecular Properties

• Compound Name: N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;ethane
• PubChem CID: 144752979
• Molecular Formula: C28H40ClN7O2S
• Molecular Weight: 574.20 g/mol
• Exact Mass: 573.27
• IUPAC Name: N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;ethane
• SMILES: CC.Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN(CCOC(C)(C)C)CC2)n1
• InChI: InChI=1S/C26H34ClN7O2S.C2H6/c1-17-7-6-8-19(27)23(17)32-24(35)20-16-28-25(37-20)31-21-15-22(30-18(2)29-21)34-11-9-33(10-12-34)13-14-36-26(3,4)5;1-2/h6-8,15-16H,9-14H2,1-5H3,(H,32,35)(H,28,29,30,31);1-2H3
• InChIKey: VOYCVFDZCIAXCZ-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 95.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.20
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;ethane (CID 144752979) is N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;ethane.

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

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

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

The InChIKey is VOYCVFDZCIAXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34ClN7O2S.C2H6/c1-17-7-6-8-19(27)23(17)32-24(35)20-16-28-25(37-20)31-21-15-22(30-18(2)29-21)34-11-9-33(10-12-34)13-14-36-26(3,4)5;1-2/h6-8,15-16H,9-14H2,1-5H3,(H,32,35)(H,28,29,30,31);1-2H3.

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

N-(2-chloro-6-methylphenyl)-2-[[2-methyl-6-[4-[2-[(2-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;ethane has a molecular weight of 574.20 g/mol, XLogP of 6.16, 8 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-methylpropan-2-yl)oxy]ethyl]piperazin-1-yl]pyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide;ethane is sourced from PubChem (CID 144752979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).