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

C26H28FN5O2 — CID 129071524

IUPAC5'-[(6-amino-5-methylpyrimidin-4-yl)amino]-7'-fluoro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one
SMILESCOc1ccc(CN2C(=O)c3c(F)cc(Nc4ncnc(N)c4C)cc3C23CCCCC3)cc1
InChIInChI=1S/C26H28FN5O2/c1-16-23(28)29-15-30-24(16)31-18-12-20-22(21(27)13-18)25(33)32(26(20)10-4-3-5-11-26)14-17-6-8-19(34-2)9-7-17/h6-9,12-13,15H,3-5,10-11,14H2,1-2H3,(H3,28,29,30,31)
InChIKeyPLTXFRSMHNMZOT-UHFFFAOYSA-N
MW461.54 g/mol
LogP5.07
Rot. Bonds5

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

5'-[(6-amino-5-methylpyrimidin-4-yl)amino]-7'-fluoro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one (PubChem CID 129071524) has the molecular formula C26H28FN5O2 and a molecular weight of 461.54 g/mol. Its IUPAC name is 5'-[(6-amino-5-methylpyrimidin-4-yl)amino]-7'-fluoro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one.

Molecular Properties

Compound Name5'-[(6-amino-5-methylpyrimidin-4-yl)amino]-7'-fluoro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one
PubChem CID129071524
Molecular FormulaC26H28FN5O2
Molecular Weight461.54 g/mol
Exact Mass461.22
IUPAC Name5'-[(6-amino-5-methylpyrimidin-4-yl)amino]-7'-fluoro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one
SMILESCOc1ccc(CN2C(=O)c3c(F)cc(Nc4ncnc(N)c4C)cc3C23CCCCC3)cc1
InChIInChI=1S/C26H28FN5O2/c1-16-23(28)29-15-30-24(16)31-18-12-20-22(21(27)13-18)25(33)32(26(20)10-4-3-5-11-26)14-17-6-8-19(34-2)9-7-17/h6-9,12-13,15H,3-5,10-11,14H2,1-2H3,(H3,28,29,30,31)
InChIKeyPLTXFRSMHNMZOT-UHFFFAOYSA-N
XLogP5.07
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.54
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5'-[(6-amino-5-methylpyrimidin-4-yl)amino]-7'-fluoro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one?
The IUPAC name of 5'-[(6-amino-5-methylpyrimidin-4-yl)amino]-7'-fluoro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one (CID 129071524) is 5'-[(6-amino-5-methylpyrimidin-4-yl)amino]-7'-fluoro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one.
What is the SMILES notation for 5'-[(6-amino-5-methylpyrimidin-4-yl)amino]-7'-fluoro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one?
The canonical SMILES for 5'-[(6-amino-5-methylpyrimidin-4-yl)amino]-7'-fluoro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one is COc1ccc(CN2C(=O)c3c(F)cc(Nc4ncnc(N)c4C)cc3C23CCCCC3)cc1.
What is the InChIKey of 5'-[(6-amino-5-methylpyrimidin-4-yl)amino]-7'-fluoro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one?
The InChIKey is PLTXFRSMHNMZOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O2/c1-16-23(28)29-15-30-24(16)31-18-12-20-22(21(27)13-18)25(33)32(26(20)10-4-3-5-11-26)14-17-6-8-19(34-2)9-7-17/h6-9,12-13,15H,3-5,10-11,14H2,1-2H3,(H3,28,29,30,31).
What are the key properties of 5'-[(6-amino-5-methylpyrimidin-4-yl)amino]-7'-fluoro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one?
5'-[(6-amino-5-methylpyrimidin-4-yl)amino]-7'-fluoro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one has a molecular weight of 461.54 g/mol, XLogP of 5.07, 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]-7'-fluoro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one is sourced from PubChem (CID 129071524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).