7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-isoindole]-1'-one

C25H25ClN4O2 — CID 129071296

IUPAC7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-isoindole]-1'-one
SMILESCOc1ccc(CN2C(=O)c3c(Cl)cc(Nc4ccncn4)cc3C23CCCCC3)cc1
InChIInChI=1S/C25H25ClN4O2/c1-32-19-7-5-17(6-8-19)15-30-24(31)23-20(25(30)10-3-2-4-11-25)13-18(14-21(23)26)29-22-9-12-27-16-28-22/h5-9,12-14,16H,2-4,10-11,15H2,1H3,(H,27,28,29)
InChIKeyAEPILRINWUUKBE-UHFFFAOYSA-N
MW448.95 g/mol
LogP5.70
Rot. Bonds5

About 7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-isoindole]-1'-one

7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-isoindole]-1'-one (PubChem CID 129071296) has the molecular formula C25H25ClN4O2 and a molecular weight of 448.95 g/mol. Its IUPAC name is 7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-isoindole]-1'-one.

Molecular Properties

Compound Name7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-isoindole]-1'-one
PubChem CID129071296
Molecular FormulaC25H25ClN4O2
Molecular Weight448.95 g/mol
Exact Mass448.17
IUPAC Name7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-isoindole]-1'-one
SMILESCOc1ccc(CN2C(=O)c3c(Cl)cc(Nc4ccncn4)cc3C23CCCCC3)cc1
InChIInChI=1S/C25H25ClN4O2/c1-32-19-7-5-17(6-8-19)15-30-24(31)23-20(25(30)10-3-2-4-11-25)13-18(14-21(23)26)29-22-9-12-27-16-28-22/h5-9,12-14,16H,2-4,10-11,15H2,1H3,(H,27,28,29)
InChIKeyAEPILRINWUUKBE-UHFFFAOYSA-N
XLogP5.70
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.95
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-isoindole]-1'-one?
The IUPAC name of 7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-isoindole]-1'-one (CID 129071296) is 7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-isoindole]-1'-one.
What is the SMILES notation for 7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-isoindole]-1'-one?
The canonical SMILES for 7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-isoindole]-1'-one is COc1ccc(CN2C(=O)c3c(Cl)cc(Nc4ccncn4)cc3C23CCCCC3)cc1.
What is the InChIKey of 7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-isoindole]-1'-one?
The InChIKey is AEPILRINWUUKBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2/c1-32-19-7-5-17(6-8-19)15-30-24(31)23-20(25(30)10-3-2-4-11-25)13-18(14-21(23)26)29-22-9-12-27-16-28-22/h5-9,12-14,16H,2-4,10-11,15H2,1H3,(H,27,28,29).
What are the key properties of 7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-isoindole]-1'-one?
7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-isoindole]-1'-one has a molecular weight of 448.95 g/mol, XLogP of 5.70, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-isoindole]-1'-one is sourced from PubChem (CID 129071296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).