2-[4-[3-methoxy-4-[[4-[[(1R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-methylacetamide

C27H39F3N8O4S — CID 162563983

About 2-[4-[3-methoxy-4-[[4-[[(1R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-methylacetamide

2-[4-[3-methoxy-4-[[4-[[(1R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-methylacetamide (PubChem CID 162563983) has the molecular formula C27H39F3N8O4S and a molecular weight of 628.72 g/mol. Its IUPAC name is 2-[4-[3-methoxy-4-[[4-[[(1R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[4-[3-methoxy-4-[[4-[[(1R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-methylacetamide
• PubChem CID: 162563983
• Molecular Formula: C27H39F3N8O4S
• Molecular Weight: 628.72 g/mol
• Exact Mass: 628.28
• IUPAC Name: 2-[4-[3-methoxy-4-[[4-[[(1R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-methylacetamide
• SMILES: CNC(=O)CN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(N[C@@H]4CCCCC4N(C)S(C)(=O)=O)n3)c(OC)c2)CC1
• InChI: InChI=1S/C27H39F3N8O4S/c1-31-24(39)17-37-11-13-38(14-12-37)18-9-10-21(23(15-18)42-3)34-26-32-16-19(27(28,29)30)25(35-26)33-20-7-5-6-8-22(20)36(2)43(4,40)41/h9-10,15-16,20,22H,5-8,11-14,17H2,1-4H3,(H,31,39)(H2,32,33,34,35)/t20-,22?/m1/s1
• InChIKey: XQHZTRHJUKJJKN-PSDZMVHGSA-N
• XLogP: 2.73
• TPSA: 132.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.72
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-methoxy-4-[[4-[[(1R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-methylacetamide?

The IUPAC name of 2-[4-[3-methoxy-4-[[4-[[(1R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-methylacetamide (CID 162563983) is 2-[4-[3-methoxy-4-[[4-[[(1R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-methylacetamide.

What is the SMILES notation for 2-[4-[3-methoxy-4-[[4-[[(1R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-methylacetamide?

The canonical SMILES for 2-[4-[3-methoxy-4-[[4-[[(1R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-methylacetamide is CNC(=O)CN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(N[C@@H]4CCCCC4N(C)S(C)(=O)=O)n3)c(OC)c2)CC1.

What is the InChIKey of 2-[4-[3-methoxy-4-[[4-[[(1R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-methylacetamide?

The InChIKey is XQHZTRHJUKJJKN-PSDZMVHGSA-N. The full InChI is InChI=1S/C27H39F3N8O4S/c1-31-24(39)17-37-11-13-38(14-12-37)18-9-10-21(23(15-18)42-3)34-26-32-16-19(27(28,29)30)25(35-26)33-20-7-5-6-8-22(20)36(2)43(4,40)41/h9-10,15-16,20,22H,5-8,11-14,17H2,1-4H3,(H,31,39)(H2,32,33,34,35)/t20-,22?/m1/s1.

What are the key properties of 2-[4-[3-methoxy-4-[[4-[[(1R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-methylacetamide?

2-[4-[3-methoxy-4-[[4-[[(1R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-methylacetamide has a molecular weight of 628.72 g/mol, XLogP of 2.73, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-methoxy-4-[[4-[[(1R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-N-methylacetamide is sourced from PubChem (CID 162563983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).