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

C88H87Br2N17O9 — CID 159194200

IUPAC5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-3-methyl-5-(pyrimidin-4-ylamino)-3H-isoindol-1-one;bis(3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one);oxolane;pyrimidin-4-amine
SMILESC1CCOC1.CC1NC(=O)c2ccc(Nc3ccncn3)cc21.CC1NC(=O)c2ccc(Nc3ccncn3)cc21.COc1ccc(CN2C(=O)c3ccc(Br)cc3C2C)cc1.COc1ccc(CN2C(=O)c3ccc(Nc4ccncn4)cc3C2C)cc1.COc1ccc(CN2Cc3cc(Br)ccc3C2=O)cc1.Nc1ccncn1
InChIInChI=1S/C21H20N4O2.C17H16BrNO2.C16H14BrNO2.2C13H12N4O.C4H5N3.C4H8O/c1-14-19-11-16(24-20-9-10-22-13-23-20)5-8-18(19)21(26)25(14)12-15-3-6-17(27-2)7-4-15;1-11-16-9-13(18)5-8-15(16)17(20)19(11)10-12-3-6-14(21-2)7-4-12;1-20-14-5-2-11(3-6-14)9-18-10-12-8-13(17)4-7-15(12)16(18)19;2*1-8-11-6-9(2-3-10(11)13(18)16-8)17-12-4-5-14-7-15-12;5-4-1-2-6-3-7-4;1-2-4-5-3-1/h3-11,13-14H,12H2,1-2H3,(H,22,23,24);3-9,11H,10H2,1-2H3;2-8H,9-10H2,1H3;2*2-8H,1H3,(H,16,18)(H,14,15,17);1-3H,(H2,5,6,7);1-4H2
InChIKeyKOLNFPKOMIMVBD-UHFFFAOYSA-N
MW1686.58 g/mol
LogP16.64
Rot. Bonds15

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

5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-3-methyl-5-(pyrimidin-4-ylamino)-3H-isoindol-1-one;bis(3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one);oxolane;pyrimidin-4-amine (PubChem CID 159194200) has the molecular formula C88H87Br2N17O9 and a molecular weight of 1686.58 g/mol. Its IUPAC name is 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-3-methyl-5-(pyrimidin-4-ylamino)-3H-isoindol-1-one;bis(3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one);oxolane;pyrimidin-4-amine.

Molecular Properties

Compound Name5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-3-methyl-5-(pyrimidin-4-ylamino)-3H-isoindol-1-one;bis(3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one);oxolane;pyrimidin-4-amine
PubChem CID159194200
Molecular FormulaC88H87Br2N17O9
Molecular Weight1686.58 g/mol
Exact Mass1683.52
IUPAC Name5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-3-methyl-5-(pyrimidin-4-ylamino)-3H-isoindol-1-one;bis(3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one);oxolane;pyrimidin-4-amine
SMILESC1CCOC1.CC1NC(=O)c2ccc(Nc3ccncn3)cc21.CC1NC(=O)c2ccc(Nc3ccncn3)cc21.COc1ccc(CN2C(=O)c3ccc(Br)cc3C2C)cc1.COc1ccc(CN2C(=O)c3ccc(Nc4ccncn4)cc3C2C)cc1.COc1ccc(CN2Cc3cc(Br)ccc3C2=O)cc1.Nc1ccncn1
InChIInChI=1S/C21H20N4O2.C17H16BrNO2.C16H14BrNO2.2C13H12N4O.C4H5N3.C4H8O/c1-14-19-11-16(24-20-9-10-22-13-23-20)5-8-18(19)21(26)25(14)12-15-3-6-17(27-2)7-4-15;1-11-16-9-13(18)5-8-15(16)17(20)19(11)10-12-3-6-14(21-2)7-4-12;1-20-14-5-2-11(3-6-14)9-18-10-12-8-13(17)4-7-15(12)16(18)19;2*1-8-11-6-9(2-3-10(11)13(18)16-8)17-12-4-5-14-7-15-12;5-4-1-2-6-3-7-4;1-2-4-5-3-1/h3-11,13-14H,12H2,1-2H3,(H,22,23,24);3-9,11H,10H2,1-2H3;2-8H,9-10H2,1H3;2*2-8H,1H3,(H,16,18)(H,14,15,17);1-3H,(H2,5,6,7);1-4H2
InChIKeyKOLNFPKOMIMVBD-UHFFFAOYSA-N
XLogP16.64
TPSA321.28 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds15
Heavy Atoms116
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001686.58
LogP ≤ 516.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Analyze 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-3-methyl-5-(pyrimidin-4-ylamino)-3H-isoindol-1-one;bis(3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one);oxolane;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
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;oxolane
CID 157988515
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-amino-2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;5-bromo-2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;tert-butyl carbamate;tert-butyl N-[2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-1-oxo-3H-isoindol-5-yl]carbamate;4-chloro-6-methylpyrimidine;2-[(2,4-dimethoxyphenyl)methyl]-3-methyl-5-[(6-methylpyrimidin-4-yl)amino]-3H-isoindol-1-one;methane;methanol;3-methyl-5-[(6-methylpyrimidin-4-yl)amino]-2,3-dihydroisoindol-1-one
CID 157283797
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

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-3-methyl-5-(pyrimidin-4-ylamino)-3H-isoindol-1-one;bis(3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one);oxolane;pyrimidin-4-amine?
The IUPAC name of 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-3-methyl-5-(pyrimidin-4-ylamino)-3H-isoindol-1-one;bis(3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one);oxolane;pyrimidin-4-amine (CID 159194200) is 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-3-methyl-5-(pyrimidin-4-ylamino)-3H-isoindol-1-one;bis(3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one);oxolane;pyrimidin-4-amine.
What is the SMILES notation for 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-3-methyl-5-(pyrimidin-4-ylamino)-3H-isoindol-1-one;bis(3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one);oxolane;pyrimidin-4-amine?
The canonical SMILES for 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-3-methyl-5-(pyrimidin-4-ylamino)-3H-isoindol-1-one;bis(3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one);oxolane;pyrimidin-4-amine is C1CCOC1.CC1NC(=O)c2ccc(Nc3ccncn3)cc21.CC1NC(=O)c2ccc(Nc3ccncn3)cc21.COc1ccc(CN2C(=O)c3ccc(Br)cc3C2C)cc1.COc1ccc(CN2C(=O)c3ccc(Nc4ccncn4)cc3C2C)cc1.COc1ccc(CN2Cc3cc(Br)ccc3C2=O)cc1.Nc1ccncn1.
What is the InChIKey of 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-3-methyl-5-(pyrimidin-4-ylamino)-3H-isoindol-1-one;bis(3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one);oxolane;pyrimidin-4-amine?
The InChIKey is KOLNFPKOMIMVBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O2.C17H16BrNO2.C16H14BrNO2.2C13H12N4O.C4H5N3.C4H8O/c1-14-19-11-16(24-20-9-10-22-13-23-20)5-8-18(19)21(26)25(14)12-15-3-6-17(27-2)7-4-15;1-11-16-9-13(18)5-8-15(16)17(20)19(11)10-12-3-6-14(21-2)7-4-12;1-20-14-5-2-11(3-6-14)9-18-10-12-8-13(17)4-7-15(12)16(18)19;2*1-8-11-6-9(2-3-10(11)13(18)16-8)17-12-4-5-14-7-15-12;5-4-1-2-6-3-7-4;1-2-4-5-3-1/h3-11,13-14H,12H2,1-2H3,(H,22,23,24);3-9,11H,10H2,1-2H3;2-8H,9-10H2,1H3;2*2-8H,1H3,(H,16,18)(H,14,15,17);1-3H,(H2,5,6,7);1-4H2.
What are the key properties of 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-3-methyl-5-(pyrimidin-4-ylamino)-3H-isoindol-1-one;bis(3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one);oxolane;pyrimidin-4-amine?
5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-3-methyl-5-(pyrimidin-4-ylamino)-3H-isoindol-1-one;bis(3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one);oxolane;pyrimidin-4-amine has a molecular weight of 1686.58 g/mol, XLogP of 16.64, 15 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5-bromo-2-[(4-methoxyphenyl)methyl]-3-methyl-3H-isoindol-1-one;2-[(4-methoxyphenyl)methyl]-3-methyl-5-(pyrimidin-4-ylamino)-3H-isoindol-1-one;bis(3-methyl-5-(pyrimidin-4-ylamino)-2,3-dihydroisoindol-1-one);oxolane;pyrimidin-4-amine is sourced from PubChem (CID 159194200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).