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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Related Compounds

5-[(6-amino-5-methylpyrimidin-4-yl)amino]-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one
CID 129071391
[6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]pyrimidin-4-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 129071411
[7'-chloro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamic acid
CID 129071561
potassium;bis(5-[(6-amino-5-ethylpyrimidin-4-yl)amino]-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one);N-(6-amino-5-ethylpyrimidin-4-yl)cyclopropanecarboxamide;5'-bromo-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one;N-[5-ethyl-6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]pyrimidin-4-yl]cyclopropanecarboxamide;N-[5-ethyl-6-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidin-4-yl]cyclopropanecarboxamide;hydroxide
CID 159633453
6'-chloro-2'-[(4-methoxyphenyl)methyl]-4'-methylspiro[cyclohexane-1,1'-pyrrolo[3,4-c]pyridine]-3'-one
CID 129087816
N-[6-[[4'-ethyl-2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide
CID 129071416
7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-pyrrolo[2,3-d]pyridazin-1-ylspiro[cyclohexane-1,3'-isoindole]-1'-one
CID 129087039
5'-amino-7'-(1,1-difluoro-2-oxo-2-phenylethyl)-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one
CID 129087811
potassium;5-[(6-amino-5-methylpyrimidin-4-yl)amino]-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-oxane]-1-one;bis(5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-methylspiro[2H-isoindole-3,4'-oxane]-1-one);N-(6-amino-5-methylpyrimidin-4-yl)cyclopropanecarboxamide;1-bromo-2-(2-bromoethoxy)ethane;5-bromo-2-[(4-methoxyphenyl)methyl]-7-methyl-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-oxane]-1-one;methane;N-[6-[[2-[(4-methoxyphenyl)methyl]-7-methyl-1-oxospiro[isoindole-3,4'-oxane]-5-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide;hydroxide;hydrochloride
CID 162252680
2'-bromo-5'-[(4-methoxyphenyl)methyl]-3'-methylspiro[cyclopropane-1,6'-thieno[2,3-c]pyrrole]-4'-one
CID 164928352
4-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carboxamide
CID 129071350
3-bromo-6-[(4-methoxyphenyl)methyl]-5,5-dimethylpyrrolo[3,4-b]pyridin-7-one
CID 167350481

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).