5'-[(5-ethylpyrimidin-4-yl)amino]-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one

C28H32N4O2 — CID 150086928

IUPAC5'-[(5-ethylpyrimidin-4-yl)amino]-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one
SMILESCCc1cncnc1Nc1cc(C)c2c(c1)C1(CCCCC1)N(Cc1ccc(OC)cc1)C2=O
InChIInChI=1S/C28H32N4O2/c1-4-21-16-29-18-30-26(21)31-22-14-19(2)25-24(15-22)28(12-6-5-7-13-28)32(27(25)33)17-20-8-10-23(34-3)11-9-20/h8-11,14-16,18H,4-7,12-13,17H2,1-3H3,(H,29,30,31)
InChIKeyDSKRFLSORIHFST-UHFFFAOYSA-N
MW456.59 g/mol
LogP5.92
Rot. Bonds6

About 5'-[(5-ethylpyrimidin-4-yl)amino]-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one

5'-[(5-ethylpyrimidin-4-yl)amino]-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one (PubChem CID 150086928) has the molecular formula C28H32N4O2 and a molecular weight of 456.59 g/mol. Its IUPAC name is 5'-[(5-ethylpyrimidin-4-yl)amino]-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one.

Molecular Properties

Compound Name5'-[(5-ethylpyrimidin-4-yl)amino]-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one
PubChem CID150086928
Molecular FormulaC28H32N4O2
Molecular Weight456.59 g/mol
Exact Mass456.25
IUPAC Name5'-[(5-ethylpyrimidin-4-yl)amino]-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one
SMILESCCc1cncnc1Nc1cc(C)c2c(c1)C1(CCCCC1)N(Cc1ccc(OC)cc1)C2=O
InChIInChI=1S/C28H32N4O2/c1-4-21-16-29-18-30-26(21)31-22-14-19(2)25-24(15-22)28(12-6-5-7-13-28)32(27(25)33)17-20-8-10-23(34-3)11-9-20/h8-11,14-16,18H,4-7,12-13,17H2,1-3H3,(H,29,30,31)
InChIKeyDSKRFLSORIHFST-UHFFFAOYSA-N
XLogP5.92
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.59
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5'-[(5-ethylpyrimidin-4-yl)amino]-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one?
The IUPAC name of 5'-[(5-ethylpyrimidin-4-yl)amino]-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one (CID 150086928) is 5'-[(5-ethylpyrimidin-4-yl)amino]-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one.
What is the SMILES notation for 5'-[(5-ethylpyrimidin-4-yl)amino]-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one?
The canonical SMILES for 5'-[(5-ethylpyrimidin-4-yl)amino]-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one is CCc1cncnc1Nc1cc(C)c2c(c1)C1(CCCCC1)N(Cc1ccc(OC)cc1)C2=O.
What is the InChIKey of 5'-[(5-ethylpyrimidin-4-yl)amino]-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one?
The InChIKey is DSKRFLSORIHFST-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O2/c1-4-21-16-29-18-30-26(21)31-22-14-19(2)25-24(15-22)28(12-6-5-7-13-28)32(27(25)33)17-20-8-10-23(34-3)11-9-20/h8-11,14-16,18H,4-7,12-13,17H2,1-3H3,(H,29,30,31).
What are the key properties of 5'-[(5-ethylpyrimidin-4-yl)amino]-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one?
5'-[(5-ethylpyrimidin-4-yl)amino]-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one has a molecular weight of 456.59 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5'-[(5-ethylpyrimidin-4-yl)amino]-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one is sourced from PubChem (CID 150086928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).