5-bromo-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one);2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-5-(pyrimidin-4-ylamino)isoindol-1-one;pyrimidin-4-amine

C88H87Br2N17O8 — CID 158812085

IUPAC5-bromo-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one);2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-5-(pyrimidin-4-ylamino)isoindol-1-one;pyrimidin-4-amine
SMILESCC1(C)NC(=O)c2ccc(Nc3ccncn3)cc21.CC1(C)NC(=O)c2ccc(Nc3ccncn3)cc21.COc1ccc(CN2C(=O)c3ccc(Br)cc3C2(C)C)cc1.COc1ccc(CN2C(=O)c3ccc(Nc4ccncn4)cc3C2(C)C)cc1.COc1ccc(CN2Cc3cc(Br)ccc3C2=O)cc1.Nc1ccncn1
InChIInChI=1S/C22H22N4O2.C18H18BrNO2.C16H14BrNO2.2C14H14N4O.C4H5N3/c1-22(2)19-12-16(25-20-10-11-23-14-24-20)6-9-18(19)21(27)26(22)13-15-4-7-17(28-3)8-5-15;1-18(2)16-10-13(19)6-9-15(16)17(21)20(18)11-12-4-7-14(22-3)8-5-12;1-20-14-5-2-11(3-6-14)9-18-10-12-8-13(17)4-7-15(12)16(18)19;2*1-14(2)11-7-9(3-4-10(11)13(19)18-14)17-12-5-6-15-8-16-12;5-4-1-2-6-3-7-4/h4-12,14H,13H2,1-3H3,(H,23,24,25);4-10H,11H2,1-3H3;2-8H,9-10H2,1H3;2*3-8H,1-2H3,(H,18,19)(H,15,16,17);1-3H,(H2,5,6,7)
InChIKeyIUUWWBLHWWXHET-UHFFFAOYSA-N
MW1670.58 g/mol
LogP16.54
Rot. Bonds15

About 5-bromo-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one);2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-5-(pyrimidin-4-ylamino)isoindol-1-one;pyrimidin-4-amine

5-bromo-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one);2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-5-(pyrimidin-4-ylamino)isoindol-1-one;pyrimidin-4-amine (PubChem CID 158812085) has the molecular formula C88H87Br2N17O8 and a molecular weight of 1670.58 g/mol. Its IUPAC name is 5-bromo-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one);2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-5-(pyrimidin-4-ylamino)isoindol-1-one;pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one);2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-5-(pyrimidin-4-ylamino)isoindol-1-one;pyrimidin-4-amine
PubChem CID158812085
Molecular FormulaC88H87Br2N17O8
Molecular Weight1670.58 g/mol
Exact Mass1667.53
IUPAC Name5-bromo-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one);2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-5-(pyrimidin-4-ylamino)isoindol-1-one;pyrimidin-4-amine
SMILESCC1(C)NC(=O)c2ccc(Nc3ccncn3)cc21.CC1(C)NC(=O)c2ccc(Nc3ccncn3)cc21.COc1ccc(CN2C(=O)c3ccc(Br)cc3C2(C)C)cc1.COc1ccc(CN2C(=O)c3ccc(Nc4ccncn4)cc3C2(C)C)cc1.COc1ccc(CN2Cc3cc(Br)ccc3C2=O)cc1.Nc1ccncn1
InChIInChI=1S/C22H22N4O2.C18H18BrNO2.C16H14BrNO2.2C14H14N4O.C4H5N3/c1-22(2)19-12-16(25-20-10-11-23-14-24-20)6-9-18(19)21(27)26(22)13-15-4-7-17(28-3)8-5-15;1-18(2)16-10-13(19)6-9-15(16)17(21)20(18)11-12-4-7-14(22-3)8-5-12;1-20-14-5-2-11(3-6-14)9-18-10-12-8-13(17)4-7-15(12)16(18)19;2*1-14(2)11-7-9(3-4-10(11)13(19)18-14)17-12-5-6-15-8-16-12;5-4-1-2-6-3-7-4/h4-12,14H,13H2,1-3H3,(H,23,24,25);4-10H,11H2,1-3H3;2-8H,9-10H2,1H3;2*3-8H,1-2H3,(H,18,19)(H,15,16,17);1-3H,(H2,5,6,7)
InChIKeyIUUWWBLHWWXHET-UHFFFAOYSA-N
XLogP16.54
TPSA312.05 Ų
H-Bond Donors6
H-Bond Acceptors20
Rotatable Bonds15
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001670.58
LogP ≤ 516.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1020

Analyze 5-bromo-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one);2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-5-(pyrimidin-4-ylamino)isoindol-1-one;pyrimidin-4-amine with MolForge

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Related Compounds

sodium;5-[(6-amino-5-methylpyrimidin-4-yl)amino]-2',2'-difluoro-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one;N-(6-amino-5-methylpyrimidin-4-yl)cyclopropanecarboxamide;4-bromo-N-(2,2-difluorocyclohexyl)-2-iodo-N-[(4-methoxyphenyl)methyl]-6-methylbenzamide;4-bromo-N-(2,2-difluorocyclohexyl)-2-iodo-6-methylbenzamide;5'-bromo-2,2-difluoro-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one;5-bromo-2',2'-difluoro-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one;4-bromo-2-iodo-6-methylbenzoic acid;2,2-difluorocyclohexan-1-amine;N-[6-[(2',2'-difluoro-7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]-5-methylpyrimidin-4-yl]cyclopropanecarboxamide;methane;oxolane;hydroxide
CID 157971252
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-(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-[(6-amino-5-methylpyrimidin-4-yl)amino]-1',1',7-trimethylspiro[2H-isoindole-3,2'-cyclohexane]-1-one;N-(6-amino-5-methylpyrimidin-4-yl)cyclopropanecarboxamide;4-bromo-N-(2,2-dimethylcyclohexyl)-2-iodo-N-[(4-methoxyphenyl)methyl]-6-methylbenzamide;4-bromo-N-(2,2-dimethylcyclohexyl)-2-iodo-6-methylbenzamide;4-bromo-2-iodo-6-methylbenzoic acid;5'-bromo-2'-[(4-methoxyphenyl)methyl]-1,1,7'-trimethylspiro[cyclohexane-2,3'-isoindole]-1'-one;5-bromo-1',1',7-trimethylspiro[2H-isoindole-3,2'-cyclohexane]-1-one;2,2-dimethylcyclohexan-1-amine;oxolane
CID 157215393
5-bromo-1'-(2,2-difluoroethyl)-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;2-[6-bromo-2-[(4-methoxyphenyl)methyl]-4-methyl-3-oxo-1-propylisoindol-1-yl]ethyl methanesulfonate;5-bromo-2-[(4-methoxyphenyl)methyl]-7-methylspiro[isoindole-3,4'-piperidine]-1-one;1'-(2,2-difluoroethyl)-5-[(5-methoxypyrimidin-4-yl)amino]-7-methylspiro[2H-isoindole-3,4'-piperidine]-1-one;1,1-difluoro-2-iodoethane;5-methoxypyrimidin-4-amine
CID 157314108
5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-fluorospiro[2H-isoindole-3,1'-cyclohexane]-1-one;5-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-fluoro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;4-bromo-2-fluoro-6-methylbenzoic acid;tert-butyl N-[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamate;deuterio(fluoro)methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-fluorobenzoate;methyl 4-bromo-2-fluoro-6-methylbenzoate
CID 157323391
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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one);2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-5-(pyrimidin-4-ylamino)isoindol-1-one;pyrimidin-4-amine?
The IUPAC name of 5-bromo-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one);2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-5-(pyrimidin-4-ylamino)isoindol-1-one;pyrimidin-4-amine (CID 158812085) is 5-bromo-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one);2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-5-(pyrimidin-4-ylamino)isoindol-1-one;pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one);2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-5-(pyrimidin-4-ylamino)isoindol-1-one;pyrimidin-4-amine?
The canonical SMILES for 5-bromo-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one);2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-5-(pyrimidin-4-ylamino)isoindol-1-one;pyrimidin-4-amine is CC1(C)NC(=O)c2ccc(Nc3ccncn3)cc21.CC1(C)NC(=O)c2ccc(Nc3ccncn3)cc21.COc1ccc(CN2C(=O)c3ccc(Br)cc3C2(C)C)cc1.COc1ccc(CN2C(=O)c3ccc(Nc4ccncn4)cc3C2(C)C)cc1.COc1ccc(CN2Cc3cc(Br)ccc3C2=O)cc1.Nc1ccncn1.
What is the InChIKey of 5-bromo-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one);2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-5-(pyrimidin-4-ylamino)isoindol-1-one;pyrimidin-4-amine?
The InChIKey is IUUWWBLHWWXHET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2.C18H18BrNO2.C16H14BrNO2.2C14H14N4O.C4H5N3/c1-22(2)19-12-16(25-20-10-11-23-14-24-20)6-9-18(19)21(27)26(22)13-15-4-7-17(28-3)8-5-15;1-18(2)16-10-13(19)6-9-15(16)17(21)20(18)11-12-4-7-14(22-3)8-5-12;1-20-14-5-2-11(3-6-14)9-18-10-12-8-13(17)4-7-15(12)16(18)19;2*1-14(2)11-7-9(3-4-10(11)13(19)18-14)17-12-5-6-15-8-16-12;5-4-1-2-6-3-7-4/h4-12,14H,13H2,1-3H3,(H,23,24,25);4-10H,11H2,1-3H3;2-8H,9-10H2,1H3;2*3-8H,1-2H3,(H,18,19)(H,15,16,17);1-3H,(H2,5,6,7).
What are the key properties of 5-bromo-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one);2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-5-(pyrimidin-4-ylamino)isoindol-1-one;pyrimidin-4-amine?
5-bromo-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one);2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-5-(pyrimidin-4-ylamino)isoindol-1-one;pyrimidin-4-amine has a molecular weight of 1670.58 g/mol, XLogP of 16.54, 15 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-methoxyphenyl)methyl]-3,3-dimethylisoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(3,3-dimethyl-5-(pyrimidin-4-ylamino)-2H-isoindol-1-one);2-[(4-methoxyphenyl)methyl]-3,3-dimethyl-5-(pyrimidin-4-ylamino)isoindol-1-one;pyrimidin-4-amine is sourced from PubChem (CID 158812085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).