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

C64H57BrN16O6 — CID 159578617

IUPAC5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-(pyrimidin-4-ylamino)-3H-isoindol-1-one;pyrimidin-4-amine;bis(5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one)
SMILESCOc1ccc(CN2Cc3cc(Br)ccc3C2=O)cc1.COc1ccc(CN2Cc3cc(Nc4ccncn4)ccc3C2=O)cc1.Nc1ccncn1.O=C1NCc2cc(Nc3ccncn3)ccc21.O=C1NCc2cc(Nc3ccncn3)ccc21
InChIInChI=1S/C20H18N4O2.C16H14BrNO2.2C12H10N4O.C4H5N3/c1-26-17-5-2-14(3-6-17)11-24-12-15-10-16(4-7-18(15)20(24)25)23-19-8-9-21-13-22-19;1-20-14-5-2-11(3-6-14)9-18-10-12-8-13(17)4-7-15(12)16(18)19;2*17-12-10-2-1-9(5-8(10)6-14-12)16-11-3-4-13-7-15-11;5-4-1-2-6-3-7-4/h2-10,13H,11-12H2,1H3,(H,21,22,23);2-8H,9-10H2,1H3;2*1-5,7H,6H2,(H,14,17)(H,13,15,16);1-3H,(H2,5,6,7)
InChIKeyMISLFFTVMGRJOF-UHFFFAOYSA-N
MW1226.17 g/mol
LogP9.98
Rot. Bonds12

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

5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-(pyrimidin-4-ylamino)-3H-isoindol-1-one;pyrimidin-4-amine;bis(5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one) (PubChem CID 159578617) has the molecular formula C64H57BrN16O6 and a molecular weight of 1226.17 g/mol. Its IUPAC name is 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-(pyrimidin-4-ylamino)-3H-isoindol-1-one;pyrimidin-4-amine;bis(5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one).

Molecular Properties

Compound Name5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-(pyrimidin-4-ylamino)-3H-isoindol-1-one;pyrimidin-4-amine;bis(5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one)
PubChem CID159578617
Molecular FormulaC64H57BrN16O6
Molecular Weight1226.17 g/mol
Exact Mass1224.38
IUPAC Name5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-(pyrimidin-4-ylamino)-3H-isoindol-1-one;pyrimidin-4-amine;bis(5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one)
SMILESCOc1ccc(CN2Cc3cc(Br)ccc3C2=O)cc1.COc1ccc(CN2Cc3cc(Nc4ccncn4)ccc3C2=O)cc1.Nc1ccncn1.O=C1NCc2cc(Nc3ccncn3)ccc21.O=C1NCc2cc(Nc3ccncn3)ccc21
InChIInChI=1S/C20H18N4O2.C16H14BrNO2.2C12H10N4O.C4H5N3/c1-26-17-5-2-14(3-6-17)11-24-12-15-10-16(4-7-18(15)20(24)25)23-19-8-9-21-13-22-19;1-20-14-5-2-11(3-6-14)9-18-10-12-8-13(17)4-7-15(12)16(18)19;2*17-12-10-2-1-9(5-8(10)6-14-12)16-11-3-4-13-7-15-11;5-4-1-2-6-3-7-4/h2-10,13H,11-12H2,1H3,(H,21,22,23);2-8H,9-10H2,1H3;2*1-5,7H,6H2,(H,14,17)(H,13,15,16);1-3H,(H2,5,6,7)
InChIKeyMISLFFTVMGRJOF-UHFFFAOYSA-N
XLogP9.98
TPSA282.51 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001226.17
LogP ≤ 59.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

Analyze 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-(pyrimidin-4-ylamino)-3H-isoindol-1-one;pyrimidin-4-amine;bis(5-(pyrimidin-4-ylamino)-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
bis(N-[2-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]ethyl]-1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-carboxamide);bis(2,2,2-trifluoroacetate)
CID 162384321
Bis([4-[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]piperazin-1-yl]-[1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-yl]methanone);bis(2,2,2-trifluoroacetate)
CID 162384494
bis(N-[3-[[4-[[3-[4-(difluoromethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethylbenzoyl]amino]propyl]-1-methyl-1-(pyrrolidin-3-ylmethyl)piperidin-1-ium-4-carboxamide);bis(2,2,2-trifluoroacetate)
CID 162384739
2-[(4-methoxyphenyl)methyl]-5-[4-[(4-methoxyphenyl)methylamino]pyrrolo[2,3-d]pyrimidin-7-yl]-3H-isoindol-1-one
CID 129073513
5-(5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one
CID 129073527
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
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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-(pyrimidin-4-ylamino)-3H-isoindol-1-one;pyrimidin-4-amine;bis(5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one)?
The IUPAC name of 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-(pyrimidin-4-ylamino)-3H-isoindol-1-one;pyrimidin-4-amine;bis(5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one) (CID 159578617) is 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-(pyrimidin-4-ylamino)-3H-isoindol-1-one;pyrimidin-4-amine;bis(5-(pyrimidin-4-ylamino)-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-(pyrimidin-4-ylamino)-3H-isoindol-1-one;pyrimidin-4-amine;bis(5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one)?
The canonical SMILES for 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-(pyrimidin-4-ylamino)-3H-isoindol-1-one;pyrimidin-4-amine;bis(5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one) is COc1ccc(CN2Cc3cc(Br)ccc3C2=O)cc1.COc1ccc(CN2Cc3cc(Nc4ccncn4)ccc3C2=O)cc1.Nc1ccncn1.O=C1NCc2cc(Nc3ccncn3)ccc21.O=C1NCc2cc(Nc3ccncn3)ccc21.
What is the InChIKey of 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-(pyrimidin-4-ylamino)-3H-isoindol-1-one;pyrimidin-4-amine;bis(5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one)?
The InChIKey is MISLFFTVMGRJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O2.C16H14BrNO2.2C12H10N4O.C4H5N3/c1-26-17-5-2-14(3-6-17)11-24-12-15-10-16(4-7-18(15)20(24)25)23-19-8-9-21-13-22-19;1-20-14-5-2-11(3-6-14)9-18-10-12-8-13(17)4-7-15(12)16(18)19;2*17-12-10-2-1-9(5-8(10)6-14-12)16-11-3-4-13-7-15-11;5-4-1-2-6-3-7-4/h2-10,13H,11-12H2,1H3,(H,21,22,23);2-8H,9-10H2,1H3;2*1-5,7H,6H2,(H,14,17)(H,13,15,16);1-3H,(H2,5,6,7).
What are the key properties of 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-(pyrimidin-4-ylamino)-3H-isoindol-1-one;pyrimidin-4-amine;bis(5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one)?
5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-5-(pyrimidin-4-ylamino)-3H-isoindol-1-one;pyrimidin-4-amine;bis(5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one) has a molecular weight of 1226.17 g/mol, XLogP of 9.98, 12 rotatable bonds, 6 hydrogen bond donors, and 18 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-(pyrimidin-4-ylamino)-3H-isoindol-1-one;pyrimidin-4-amine;bis(5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one) is sourced from PubChem (CID 159578617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).