5'-[(6-amino-5-methylpyrimidin-4-yl)amino]-2'-[(4-methoxyphenyl)methyl]-7'-methyl-4'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-1'-one

C28H30F3N5O2 — CID 129071493

About 5'-[(6-amino-5-methylpyrimidin-4-yl)amino]-2'-[(4-methoxyphenyl)methyl]-7'-methyl-4'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-1'-one

5'-[(6-amino-5-methylpyrimidin-4-yl)amino]-2'-[(4-methoxyphenyl)methyl]-7'-methyl-4'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-1'-one (PubChem CID 129071493) has the molecular formula C28H30F3N5O2 and a molecular weight of 525.58 g/mol. Its IUPAC name is 5'-[(6-amino-5-methylpyrimidin-4-yl)amino]-2'-[(4-methoxyphenyl)methyl]-7'-methyl-4'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-1'-one.

Molecular Properties

• Compound Name: 5'-[(6-amino-5-methylpyrimidin-4-yl)amino]-2'-[(4-methoxyphenyl)methyl]-7'-methyl-4'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-1'-one
• PubChem CID: 129071493
• Molecular Formula: C28H30F3N5O2
• Molecular Weight: 525.58 g/mol
• Exact Mass: 525.24
• IUPAC Name: 5'-[(6-amino-5-methylpyrimidin-4-yl)amino]-2'-[(4-methoxyphenyl)methyl]-7'-methyl-4'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-1'-one
• SMILES: COc1ccc(CN2C(=O)c3c(C)cc(Nc4ncnc(N)c4C)c(C(F)(F)F)c3C23CCCCC3)cc1
• InChI: InChI=1S/C28H30F3N5O2/c1-16-13-20(35-25-17(2)24(32)33-15-34-25)22(28(29,30)31)23-21(16)26(37)36(27(23)11-5-4-6-12-27)14-18-7-9-19(38-3)10-8-18/h7-10,13,15H,4-6,11-12,14H2,1-3H3,(H3,32,33,34,35)
• InChIKey: VNWNVWDCZYUKFD-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 93.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.58
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5'-[(6-amino-5-methylpyrimidin-4-yl)amino]-2'-[(4-methoxyphenyl)methyl]-7'-methyl-4'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-1'-one?

The IUPAC name of 5'-[(6-amino-5-methylpyrimidin-4-yl)amino]-2'-[(4-methoxyphenyl)methyl]-7'-methyl-4'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-1'-one (CID 129071493) is 5'-[(6-amino-5-methylpyrimidin-4-yl)amino]-2'-[(4-methoxyphenyl)methyl]-7'-methyl-4'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-1'-one.

What is the SMILES notation for 5'-[(6-amino-5-methylpyrimidin-4-yl)amino]-2'-[(4-methoxyphenyl)methyl]-7'-methyl-4'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-1'-one?

The canonical SMILES for 5'-[(6-amino-5-methylpyrimidin-4-yl)amino]-2'-[(4-methoxyphenyl)methyl]-7'-methyl-4'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-1'-one is COc1ccc(CN2C(=O)c3c(C)cc(Nc4ncnc(N)c4C)c(C(F)(F)F)c3C23CCCCC3)cc1.

What is the InChIKey of 5'-[(6-amino-5-methylpyrimidin-4-yl)amino]-2'-[(4-methoxyphenyl)methyl]-7'-methyl-4'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-1'-one?

The InChIKey is VNWNVWDCZYUKFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O2/c1-16-13-20(35-25-17(2)24(32)33-15-34-25)22(28(29,30)31)23-21(16)26(37)36(27(23)11-5-4-6-12-27)14-18-7-9-19(38-3)10-8-18/h7-10,13,15H,4-6,11-12,14H2,1-3H3,(H3,32,33,34,35).

What are the key properties of 5'-[(6-amino-5-methylpyrimidin-4-yl)amino]-2'-[(4-methoxyphenyl)methyl]-7'-methyl-4'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-1'-one?

5'-[(6-amino-5-methylpyrimidin-4-yl)amino]-2'-[(4-methoxyphenyl)methyl]-7'-methyl-4'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-1'-one has a molecular weight of 525.58 g/mol, XLogP of 6.26, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-[(6-amino-5-methylpyrimidin-4-yl)amino]-2'-[(4-methoxyphenyl)methyl]-7'-methyl-4'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-1'-one is sourced from PubChem (CID 129071493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).