N-methyl-N-[2-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]methanesulfonamide

C25H27F3N6O3S — CID 155518146

About N-methyl-N-[2-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]methanesulfonamide

N-methyl-N-[2-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]methanesulfonamide (PubChem CID 155518146) has the molecular formula C25H27F3N6O3S and a molecular weight of 548.59 g/mol. Its IUPAC name is N-methyl-N-[2-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]methanesulfonamide.

Molecular Properties

• Compound Name: N-methyl-N-[2-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]methanesulfonamide
• PubChem CID: 155518146
• Molecular Formula: C25H27F3N6O3S
• Molecular Weight: 548.59 g/mol
• Exact Mass: 548.18
• IUPAC Name: N-methyl-N-[2-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]methanesulfonamide
• SMILES: CN(c1cccc2c1CN(c1nc(Nc3ccc(N4CCOCC4)cc3)ncc1C(F)(F)F)C2)S(C)(=O)=O
• InChI: InChI=1S/C25H27F3N6O3S/c1-32(38(2,35)36)22-5-3-4-17-15-34(16-20(17)22)23-21(25(26,27)28)14-29-24(31-23)30-18-6-8-19(9-7-18)33-10-12-37-13-11-33/h3-9,14H,10-13,15-16H2,1-2H3,(H,29,30,31)
• InChIKey: RSSOEXLIVFMPFI-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 90.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.59
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[2-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]methanesulfonamide?

The IUPAC name of N-methyl-N-[2-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]methanesulfonamide (CID 155518146) is N-methyl-N-[2-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]methanesulfonamide.

What is the SMILES notation for N-methyl-N-[2-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]methanesulfonamide?

The canonical SMILES for N-methyl-N-[2-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]methanesulfonamide is CN(c1cccc2c1CN(c1nc(Nc3ccc(N4CCOCC4)cc3)ncc1C(F)(F)F)C2)S(C)(=O)=O.

What is the InChIKey of N-methyl-N-[2-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]methanesulfonamide?

The InChIKey is RSSOEXLIVFMPFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O3S/c1-32(38(2,35)36)22-5-3-4-17-15-34(16-20(17)22)23-21(25(26,27)28)14-29-24(31-23)30-18-6-8-19(9-7-18)33-10-12-37-13-11-33/h3-9,14H,10-13,15-16H2,1-2H3,(H,29,30,31).

What are the key properties of N-methyl-N-[2-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]methanesulfonamide?

N-methyl-N-[2-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]methanesulfonamide has a molecular weight of 548.59 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[2-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-dihydroisoindol-4-yl]methanesulfonamide is sourced from PubChem (CID 155518146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).