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

C27H28F3N5O2 — CID 129071320

IUPAC5'-[(6-amino-5-methylpyrimidin-4-yl)amino]-2'-[(4-methoxyphenyl)methyl]-7'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-1'-one
SMILESCOc1ccc(CN2C(=O)c3c(C(F)(F)F)cc(Nc4ncnc(N)c4C)cc3C23CCCCC3)cc1
InChIInChI=1S/C27H28F3N5O2/c1-16-23(31)32-15-33-24(16)34-18-12-20-22(21(13-18)27(28,29)30)25(36)35(26(20)10-4-3-5-11-26)14-17-6-8-19(37-2)9-7-17/h6-9,12-13,15H,3-5,10-11,14H2,1-2H3,(H3,31,32,33,34)
InChIKeyWVYDCZZJIRQMSA-UHFFFAOYSA-N
MW511.55 g/mol
LogP5.95
Rot. Bonds5

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

5'-[(6-amino-5-methylpyrimidin-4-yl)amino]-2'-[(4-methoxyphenyl)methyl]-7'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-1'-one (PubChem CID 129071320) has the molecular formula C27H28F3N5O2 and a molecular weight of 511.55 g/mol. Its IUPAC name is 5'-[(6-amino-5-methylpyrimidin-4-yl)amino]-2'-[(4-methoxyphenyl)methyl]-7'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-1'-one.

Molecular Properties

Compound Name5'-[(6-amino-5-methylpyrimidin-4-yl)amino]-2'-[(4-methoxyphenyl)methyl]-7'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-1'-one
PubChem CID129071320
Molecular FormulaC27H28F3N5O2
Molecular Weight511.55 g/mol
Exact Mass511.22
IUPAC Name5'-[(6-amino-5-methylpyrimidin-4-yl)amino]-2'-[(4-methoxyphenyl)methyl]-7'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-1'-one
SMILESCOc1ccc(CN2C(=O)c3c(C(F)(F)F)cc(Nc4ncnc(N)c4C)cc3C23CCCCC3)cc1
InChIInChI=1S/C27H28F3N5O2/c1-16-23(31)32-15-33-24(16)34-18-12-20-22(21(13-18)27(28,29)30)25(36)35(26(20)10-4-3-5-11-26)14-17-6-8-19(37-2)9-7-17/h6-9,12-13,15H,3-5,10-11,14H2,1-2H3,(H3,31,32,33,34)
InChIKeyWVYDCZZJIRQMSA-UHFFFAOYSA-N
XLogP5.95
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.55
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 5'-[(6-amino-5-methylpyrimidin-4-yl)amino]-2'-[(4-methoxyphenyl)methyl]-7'-(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'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-1'-one (CID 129071320) is 5'-[(6-amino-5-methylpyrimidin-4-yl)amino]-2'-[(4-methoxyphenyl)methyl]-7'-(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'-(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'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-1'-one is COc1ccc(CN2C(=O)c3c(C(F)(F)F)cc(Nc4ncnc(N)c4C)cc3C23CCCCC3)cc1.
What is the InChIKey of 5'-[(6-amino-5-methylpyrimidin-4-yl)amino]-2'-[(4-methoxyphenyl)methyl]-7'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-1'-one?
The InChIKey is WVYDCZZJIRQMSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N5O2/c1-16-23(31)32-15-33-24(16)34-18-12-20-22(21(13-18)27(28,29)30)25(36)35(26(20)10-4-3-5-11-26)14-17-6-8-19(37-2)9-7-17/h6-9,12-13,15H,3-5,10-11,14H2,1-2H3,(H3,31,32,33,34).
What are the key properties of 5'-[(6-amino-5-methylpyrimidin-4-yl)amino]-2'-[(4-methoxyphenyl)methyl]-7'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-1'-one?
5'-[(6-amino-5-methylpyrimidin-4-yl)amino]-2'-[(4-methoxyphenyl)methyl]-7'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-1'-one has a molecular weight of 511.55 g/mol, XLogP of 5.95, 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'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-1'-one is sourced from PubChem (CID 129071320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).