4-(2-methylsulfonyl-5-morpholin-4-ylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C26H26F3N7O5S — CID 117074646

About 4-(2-methylsulfonyl-5-morpholin-4-ylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

4-(2-methylsulfonyl-5-morpholin-4-ylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 117074646) has the molecular formula C26H26F3N7O5S and a molecular weight of 605.60 g/mol. Its IUPAC name is 4-(2-methylsulfonyl-5-morpholin-4-ylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 4-(2-methylsulfonyl-5-morpholin-4-ylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
• PubChem CID: 117074646
• Molecular Formula: C26H26F3N7O5S
• Molecular Weight: 605.60 g/mol
• Exact Mass: 605.17
• IUPAC Name: 4-(2-methylsulfonyl-5-morpholin-4-ylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
• SMILES: Cc1ncn(-c2ccc(Nc3nccc(-c4cc(N5CCOCC5)ccc4S(C)(=O)=O)n3)cc2)n1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H25N7O3S.C2HF3O2/c1-17-26-16-31(29-17)19-5-3-18(4-6-19)27-24-25-10-9-22(28-24)21-15-20(30-11-13-34-14-12-30)7-8-23(21)35(2,32)33;3-2(4,5)1(6)7/h3-10,15-16H,11-14H2,1-2H3,(H,25,27,28);(H,6,7)
• InChIKey: ZNEKDNISYQUJJR-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 152.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.60
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylsulfonyl-5-morpholin-4-ylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The IUPAC name of 4-(2-methylsulfonyl-5-morpholin-4-ylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 117074646) is 4-(2-methylsulfonyl-5-morpholin-4-ylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 4-(2-methylsulfonyl-5-morpholin-4-ylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The canonical SMILES for 4-(2-methylsulfonyl-5-morpholin-4-ylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is Cc1ncn(-c2ccc(Nc3nccc(-c4cc(N5CCOCC5)ccc4S(C)(=O)=O)n3)cc2)n1.O=C(O)C(F)(F)F.

What is the InChIKey of 4-(2-methylsulfonyl-5-morpholin-4-ylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

The InChIKey is ZNEKDNISYQUJJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O3S.C2HF3O2/c1-17-26-16-31(29-17)19-5-3-18(4-6-19)27-24-25-10-9-22(28-24)21-15-20(30-11-13-34-14-12-30)7-8-23(21)35(2,32)33;3-2(4,5)1(6)7/h3-10,15-16H,11-14H2,1-2H3,(H,25,27,28);(H,6,7).

What are the key properties of 4-(2-methylsulfonyl-5-morpholin-4-ylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?

4-(2-methylsulfonyl-5-morpholin-4-ylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 605.60 g/mol, XLogP of 3.65, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-methylsulfonyl-5-morpholin-4-ylphenyl)-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 117074646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).