5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3H-isoindol-1-one;4-methyl-7H-pyrrolo[2,3-d]pyrimidine;5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroisoindol-1-one

C61H53BrN12O5 — CID 157343135

IUPAC5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3H-isoindol-1-one;4-methyl-7H-pyrrolo[2,3-d]pyrimidine;5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroisoindol-1-one
SMILESCOc1ccc(CN2Cc3cc(-n4ccc5c(C)ncnc54)ccc3C2=O)cc1.COc1ccc(CN2Cc3cc(Br)ccc3C2=O)cc1.Cc1ncnc2[nH]ccc12.Cc1ncnc2c1ccn2-c1ccc2c(c1)CNC2=O
InChIInChI=1S/C23H20N4O2.C16H14BrNO2.C15H12N4O.C7H7N3/c1-15-20-9-10-27(22(20)25-14-24-15)18-5-8-21-17(11-18)13-26(23(21)28)12-16-3-6-19(29-2)7-4-16;1-20-14-5-2-11(3-6-14)9-18-10-12-8-13(17)4-7-15(12)16(18)19;1-9-12-4-5-19(14(12)18-8-17-9)11-2-3-13-10(6-11)7-16-15(13)20;1-5-6-2-3-8-7(6)10-4-9-5/h3-11,14H,12-13H2,1-2H3;2-8H,9-10H2,1H3;2-6,8H,7H2,1H3,(H,16,20);2-4H,1H3,(H,8,9,10)
InChIKeyBGQFXRSOLNURKT-UHFFFAOYSA-N
MW1114.08 g/mol
LogP10.75
Rot. Bonds8

About 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3H-isoindol-1-one;4-methyl-7H-pyrrolo[2,3-d]pyrimidine;5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroisoindol-1-one

5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3H-isoindol-1-one;4-methyl-7H-pyrrolo[2,3-d]pyrimidine;5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroisoindol-1-one (PubChem CID 157343135) has the molecular formula C61H53BrN12O5 and a molecular weight of 1114.08 g/mol. Its IUPAC name is 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3H-isoindol-1-one;4-methyl-7H-pyrrolo[2,3-d]pyrimidine;5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3H-isoindol-1-one;4-methyl-7H-pyrrolo[2,3-d]pyrimidine;5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroisoindol-1-one
PubChem CID157343135
Molecular FormulaC61H53BrN12O5
Molecular Weight1114.08 g/mol
Exact Mass1112.34
IUPAC Name5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3H-isoindol-1-one;4-methyl-7H-pyrrolo[2,3-d]pyrimidine;5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroisoindol-1-one
SMILESCOc1ccc(CN2Cc3cc(-n4ccc5c(C)ncnc54)ccc3C2=O)cc1.COc1ccc(CN2Cc3cc(Br)ccc3C2=O)cc1.Cc1ncnc2[nH]ccc12.Cc1ncnc2c1ccn2-c1ccc2c(c1)CNC2=O
InChIInChI=1S/C23H20N4O2.C16H14BrNO2.C15H12N4O.C7H7N3/c1-15-20-9-10-27(22(20)25-14-24-15)18-5-8-21-17(11-18)13-26(23(21)28)12-16-3-6-19(29-2)7-4-16;1-20-14-5-2-11(3-6-14)9-18-10-12-8-13(17)4-7-15(12)16(18)19;1-9-12-4-5-19(14(12)18-8-17-9)11-2-3-13-10(6-11)7-16-15(13)20;1-5-6-2-3-8-7(6)10-4-9-5/h3-11,14H,12-13H2,1-2H3;2-8H,9-10H2,1H3;2-6,8H,7H2,1H3,(H,16,20);2-4H,1H3,(H,8,9,10)
InChIKeyBGQFXRSOLNURKT-UHFFFAOYSA-N
XLogP10.75
TPSA191.17 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001114.08
LogP ≤ 510.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Analyze 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3H-isoindol-1-one;4-methyl-7H-pyrrolo[2,3-d]pyrimidine;5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroisoindol-1-one with MolForge

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Related Compounds

sodium;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]-7-(trifluoromethyl)spiro[2H-isoindole-3,1'-cyclohexane]-1-one;N-(6-amino-5-methylpyrimidin-4-yl)cyclopropanecarboxamide;5-bromo-2-[(4-methoxyphenyl)methyl]-7-(trifluoromethyl)-3H-isoindol-1-one;5'-bromo-2'-[(4-methoxyphenyl)methyl]-7'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-1'-one;methane;N-[6-[[2'-[(4-methoxyphenyl)methyl]-1'-oxo-7'-(trifluoromethyl)spiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide;hydroxide
CID 160011970
N-[(4-methoxyphenyl)methyl]-3-methyl-4-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]aniline;N-[4-methyl-3-[(5-methyl-4-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-[[3-methyl-4-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]anilino]methyl]phenyl]acetamide;N-[4-methyl-3-[(4-pyridin-4-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;4-methyl-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 161741749
N-(6-aminopyrimidin-4-yl)acetamide;5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;tert-butyl N-(6-acetamidopyrimidin-4-yl)carbamate;tert-butyl N-(6-chloropyrimidin-4-yl)carbamate;6-chloropyrimidin-4-amine;N-[6-[[2-[(4-methoxyphenyl)methyl]-1-oxo-3H-isoindol-5-yl]amino]pyrimidin-4-yl]acetamide;bis(N-[6-[(1-oxo-2,3-dihydroisoindol-5-yl)amino]pyrimidin-4-yl]acetamide);oxolane;hydrochloride
CID 157074141
6-bromo-2,3-dihydroisoindol-1-one;6-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5-cyclopropyl-1H-imidazole;6-(4-cyclopropylimidazol-1-yl)-2,3-dihydroisoindol-1-one;6-(4-cyclopropylimidazol-1-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 157119249
5'-bromo-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-isoindole]-1'-one;bis(7-chloro-5-(pyrimidin-4-ylamino)spiro[2H-isoindole-3,1'-cyclohexane]-1-one);pyrimidin-4-amine
CID 157171723
bis(5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroisoindol-1-one);5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;4-chloro-7H-cyclopenta[d]pyrimidine;(4-methoxyphenyl)methanamine;N-[(4-methoxyphenyl)methyl]-7H-cyclopenta[d]pyrimidin-4-amine;2-[(4-methoxyphenyl)methyl]-5-[4-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3H-isoindol-1-one
CID 157180306
2-[4-(6-amino-1H-benzimidazol-2-yl)butyl]-3H-benzimidazol-5-amine;5-amino-2-[4-(1H-benzimidazol-2-yl)phenyl]isoindole-1,3-dione;2-[2-(4-aminophenyl)-3H-benzimidazol-5-yl]-3H-benzimidazol-5-amine;N-[4-(1H-benzimidazol-2-yl)phenyl]-3-bromo-4-ethoxybenzamide;3-bromo-N-[4-(3H-indol-2-yl)phenyl]benzamide;N-[4-[6-(propanoylamino)-3H-indol-2-yl]phenyl]propanamide;2-pyridin-3-yl-3H-benzimidazol-5-amine
CID 157184824
4-aminopyrimidine-5-carbonitrile;5-bromo-2-[(4-methoxyphenyl)methyl]-1',7-dimethylspiro[isoindole-3,4'-piperidine]-1-one;bis(4-[(1',7-dimethyl-1-oxospiro[2H-isoindole-3,4'-piperidine]-5-yl)amino]pyrimidine-5-carbonitrile);4-[[2-[(4-methoxyphenyl)methyl]-1',7-dimethyl-1-oxospiro[isoindole-3,4'-piperidine]-5-yl]amino]pyrimidine-5-carbonitrile
CID 157193390
5'-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;bis(5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-chlorospiro[2H-isoindole-3,1'-cyclohexane]-1-one);5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;7H-cyclopenta[d]pyrimidin-4-amine;1,5-diiodopentane
CID 157379808
5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;5-bromo-7-chloro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(7-chloro-3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one);7-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-5-(pyrimidin-4-ylamino)isoindol-1-one;pyrimidin-4-amine
CID 157486419
5-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;7H-cyclopenta[d]pyrimidine;7-fluoro-2-[(4-methoxyphenyl)methyl]-5-pyrrolo[2,3-d]pyrimidin-7-yl-3H-isoindol-1-one;7-fluoro-5-pyrrolo[2,3-d]pyrimidin-7-yl-2,3-dihydroisoindol-1-one;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-fluorobenzoate;methyl 4-bromo-2-fluoro-6-methylbenzoate
CID 157535347
7-chloro-3,3-dimethyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-2H-isoindol-1-one;7-chloro-2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-5-pyrrolo[2,3-d]pyrimidin-7-ylisoindol-1-one;7-chloro-3-methyl-5-pyrrolo[2,3-d]pyrimidin-7-yl-2,3-dihydroisoindol-1-one
CID 157557745

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3H-isoindol-1-one;4-methyl-7H-pyrrolo[2,3-d]pyrimidine;5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroisoindol-1-one?
The IUPAC name of 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3H-isoindol-1-one;4-methyl-7H-pyrrolo[2,3-d]pyrimidine;5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroisoindol-1-one (CID 157343135) is 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3H-isoindol-1-one;4-methyl-7H-pyrrolo[2,3-d]pyrimidine;5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3H-isoindol-1-one;4-methyl-7H-pyrrolo[2,3-d]pyrimidine;5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroisoindol-1-one?
The canonical SMILES for 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3H-isoindol-1-one;4-methyl-7H-pyrrolo[2,3-d]pyrimidine;5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroisoindol-1-one is COc1ccc(CN2Cc3cc(-n4ccc5c(C)ncnc54)ccc3C2=O)cc1.COc1ccc(CN2Cc3cc(Br)ccc3C2=O)cc1.Cc1ncnc2[nH]ccc12.Cc1ncnc2c1ccn2-c1ccc2c(c1)CNC2=O.
What is the InChIKey of 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3H-isoindol-1-one;4-methyl-7H-pyrrolo[2,3-d]pyrimidine;5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroisoindol-1-one?
The InChIKey is BGQFXRSOLNURKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N4O2.C16H14BrNO2.C15H12N4O.C7H7N3/c1-15-20-9-10-27(22(20)25-14-24-15)18-5-8-21-17(11-18)13-26(23(21)28)12-16-3-6-19(29-2)7-4-16;1-20-14-5-2-11(3-6-14)9-18-10-12-8-13(17)4-7-15(12)16(18)19;1-9-12-4-5-19(14(12)18-8-17-9)11-2-3-13-10(6-11)7-16-15(13)20;1-5-6-2-3-8-7(6)10-4-9-5/h3-11,14H,12-13H2,1-2H3;2-8H,9-10H2,1H3;2-6,8H,7H2,1H3,(H,16,20);2-4H,1H3,(H,8,9,10).
What are the key properties of 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3H-isoindol-1-one;4-methyl-7H-pyrrolo[2,3-d]pyrimidine;5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroisoindol-1-one?
5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3H-isoindol-1-one;4-methyl-7H-pyrrolo[2,3-d]pyrimidine;5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroisoindol-1-one has a molecular weight of 1114.08 g/mol, XLogP of 10.75, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3H-isoindol-1-one;4-methyl-7H-pyrrolo[2,3-d]pyrimidine;5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 157343135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).