5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(2-[(4-methoxyphenyl)methyl]-5-purin-9-yl-3H-isoindol-1-one);2-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;tris(5-purin-9-yl-2,3-dihydroisoindol-1-one);7H-pyrrolo[3,2-d]pyrimidine

C125H106BBrN30O13 — CID 161347599

IUPAC5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(2-[(4-methoxyphenyl)methyl]-5-purin-9-yl-3H-isoindol-1-one);2-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;tris(5-purin-9-yl-2,3-dihydroisoindol-1-one);7H-pyrrolo[3,2-d]pyrimidine
SMILESC1=Nc2cncnc2C1.COc1ccc(CN2Cc3cc(-n4cnc5cncnc54)ccc3C2=O)cc1.COc1ccc(CN2Cc3cc(-n4cnc5cncnc54)ccc3C2=O)cc1.COc1ccc(CN2Cc3cc(B4OC(C)(C)C(C)(C)O4)ccc3C2=O)cc1.COc1ccc(CN2Cc3cc(Br)ccc3C2=O)cc1.O=C1NCc2cc(-n3cnc4cncnc43)ccc21.O=C1NCc2cc(-n3cnc4cncnc43)ccc21.O=C1NCc2cc(-n3cnc4cncnc43)ccc21
InChIInChI=1S/C22H26BNO4.2C21H17N5O2.C16H14BrNO2.3C13H9N5O.C6H5N3/c1-21(2)22(3,4)28-23(27-21)17-8-11-19-16(12-17)14-24(20(19)25)13-15-6-9-18(26-5)10-7-15;2*1-28-17-5-2-14(3-6-17)10-25-11-15-8-16(4-7-18(15)21(25)27)26-13-24-19-9-22-12-23-20(19)26;1-20-14-5-2-11(3-6-14)9-18-10-12-8-13(17)4-7-15(12)16(18)19;3*19-13-10-2-1-9(3-8(10)4-15-13)18-7-17-11-5-14-6-16-12(11)18;1-2-8-6-3-7-4-9-5(1)6/h6-12H,13-14H2,1-5H3;2*2-9,12-13H,10-11H2,1H3;2-8H,9-10H2,1H3;3*1-3,5-7H,4H2,(H,15,19);2-4H,1H2
InChIKeyVNMYEMBTDKTRFV-UHFFFAOYSA-N
MW2327.14 g/mol
LogP16.64
Rot. Bonds18

About 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(2-[(4-methoxyphenyl)methyl]-5-purin-9-yl-3H-isoindol-1-one);2-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;tris(5-purin-9-yl-2,3-dihydroisoindol-1-one);7H-pyrrolo[3,2-d]pyrimidine

5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(2-[(4-methoxyphenyl)methyl]-5-purin-9-yl-3H-isoindol-1-one);2-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;tris(5-purin-9-yl-2,3-dihydroisoindol-1-one);7H-pyrrolo[3,2-d]pyrimidine (PubChem CID 161347599) has the molecular formula C125H106BBrN30O13 and a molecular weight of 2327.14 g/mol. Its IUPAC name is 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(2-[(4-methoxyphenyl)methyl]-5-purin-9-yl-3H-isoindol-1-one);2-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;tris(5-purin-9-yl-2,3-dihydroisoindol-1-one);7H-pyrrolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(2-[(4-methoxyphenyl)methyl]-5-purin-9-yl-3H-isoindol-1-one);2-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;tris(5-purin-9-yl-2,3-dihydroisoindol-1-one);7H-pyrrolo[3,2-d]pyrimidine
PubChem CID161347599
Molecular FormulaC125H106BBrN30O13
Molecular Weight2327.14 g/mol
Exact Mass2324.78
IUPAC Name5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(2-[(4-methoxyphenyl)methyl]-5-purin-9-yl-3H-isoindol-1-one);2-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;tris(5-purin-9-yl-2,3-dihydroisoindol-1-one);7H-pyrrolo[3,2-d]pyrimidine
SMILESC1=Nc2cncnc2C1.COc1ccc(CN2Cc3cc(-n4cnc5cncnc54)ccc3C2=O)cc1.COc1ccc(CN2Cc3cc(-n4cnc5cncnc54)ccc3C2=O)cc1.COc1ccc(CN2Cc3cc(B4OC(C)(C)C(C)(C)O4)ccc3C2=O)cc1.COc1ccc(CN2Cc3cc(Br)ccc3C2=O)cc1.O=C1NCc2cc(-n3cnc4cncnc43)ccc21.O=C1NCc2cc(-n3cnc4cncnc43)ccc21.O=C1NCc2cc(-n3cnc4cncnc43)ccc21
InChIInChI=1S/C22H26BNO4.2C21H17N5O2.C16H14BrNO2.3C13H9N5O.C6H5N3/c1-21(2)22(3,4)28-23(27-21)17-8-11-19-16(12-17)14-24(20(19)25)13-15-6-9-18(26-5)10-7-15;2*1-28-17-5-2-14(3-6-17)10-25-11-15-8-16(4-7-18(15)21(25)27)26-13-24-19-9-22-12-23-20(19)26;1-20-14-5-2-11(3-6-14)9-18-10-12-8-13(17)4-7-15(12)16(18)19;3*19-13-10-2-1-9(3-8(10)4-15-13)18-7-17-11-5-14-6-16-12(11)18;1-2-8-6-3-7-4-9-5(1)6/h6-12H,13-14H2,1-5H3;2*2-9,12-13H,10-11H2,1H3;2-8H,9-10H2,1H3;3*1-3,5-7H,4H2,(H,15,19);2-4H,1H2
InChIKeyVNMYEMBTDKTRFV-UHFFFAOYSA-N
XLogP16.64
TPSA480.06 Ų
H-Bond Donors3
H-Bond Acceptors36
Rotatable Bonds18
Heavy Atoms170
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002327.14
LogP ≤ 516.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(2-[(4-methoxyphenyl)methyl]-5-purin-9-yl-3H-isoindol-1-one);2-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;tris(5-purin-9-yl-2,3-dihydroisoindol-1-one);7H-pyrrolo[3,2-d]pyrimidine with MolForge

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Related Compounds

3-bromo-N-pentyl-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide;2-fluoro-N-[(4-fluorophenyl)methyl]-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]-6-(trifluoromethyl)benzamide;3-fluoro-N-methyl-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide;3-fluoro-N-prop-2-enyl-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide;3-[2-(3-methoxypropylamino)ethoxy]-N-(3-methylbutyl)-N-[(3-propylimidazo[4,5-b]pyridin-2-yl)methyl]benzamide
CID 160261052
1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(5-bromo-2-methoxyphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one;4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[(5-methyl-2-pyridin-4-ylpyrrolo[3,2-d]pyrimidin-4-yl)amino]benzamide;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propane-2-thione;1-(3-methylphenyl)-3-[3-[5-methyl-4-(pyridin-3-ylamino)pyrrolo[3,2-d]pyrimidin-2-yl]phenyl]propan-2-one
CID 161391296
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
bis(4-[[3-(2,3-difluoro-4-methoxyphenyl)imidazo[1,2-a]pyrazin-8-yl]amino]-2-ethyl-N-[[1-methyl-1-[2-oxo-2-(pyrrolidin-3-ylmethylamino)ethyl]piperidin-1-ium-4-yl]methyl]benzamide);bis(2,2,2-trifluoroacetate)
CID 162384290
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
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
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-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]-3H-isoindol-1-one;bis(2-[(4-methoxyphenyl)methyl]-5-purin-9-yl-3H-isoindol-1-one);2-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;tris(5-purin-9-yl-2,3-dihydroisoindol-1-one);7H-pyrrolo[3,2-d]pyrimidine?
The IUPAC name of 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(2-[(4-methoxyphenyl)methyl]-5-purin-9-yl-3H-isoindol-1-one);2-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;tris(5-purin-9-yl-2,3-dihydroisoindol-1-one);7H-pyrrolo[3,2-d]pyrimidine (CID 161347599) is 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(2-[(4-methoxyphenyl)methyl]-5-purin-9-yl-3H-isoindol-1-one);2-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;tris(5-purin-9-yl-2,3-dihydroisoindol-1-one);7H-pyrrolo[3,2-d]pyrimidine.
What is the SMILES notation for 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(2-[(4-methoxyphenyl)methyl]-5-purin-9-yl-3H-isoindol-1-one);2-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;tris(5-purin-9-yl-2,3-dihydroisoindol-1-one);7H-pyrrolo[3,2-d]pyrimidine?
The canonical SMILES for 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(2-[(4-methoxyphenyl)methyl]-5-purin-9-yl-3H-isoindol-1-one);2-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;tris(5-purin-9-yl-2,3-dihydroisoindol-1-one);7H-pyrrolo[3,2-d]pyrimidine is C1=Nc2cncnc2C1.COc1ccc(CN2Cc3cc(-n4cnc5cncnc54)ccc3C2=O)cc1.COc1ccc(CN2Cc3cc(-n4cnc5cncnc54)ccc3C2=O)cc1.COc1ccc(CN2Cc3cc(B4OC(C)(C)C(C)(C)O4)ccc3C2=O)cc1.COc1ccc(CN2Cc3cc(Br)ccc3C2=O)cc1.O=C1NCc2cc(-n3cnc4cncnc43)ccc21.O=C1NCc2cc(-n3cnc4cncnc43)ccc21.O=C1NCc2cc(-n3cnc4cncnc43)ccc21.
What is the InChIKey of 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(2-[(4-methoxyphenyl)methyl]-5-purin-9-yl-3H-isoindol-1-one);2-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;tris(5-purin-9-yl-2,3-dihydroisoindol-1-one);7H-pyrrolo[3,2-d]pyrimidine?
The InChIKey is VNMYEMBTDKTRFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BNO4.2C21H17N5O2.C16H14BrNO2.3C13H9N5O.C6H5N3/c1-21(2)22(3,4)28-23(27-21)17-8-11-19-16(12-17)14-24(20(19)25)13-15-6-9-18(26-5)10-7-15;2*1-28-17-5-2-14(3-6-17)10-25-11-15-8-16(4-7-18(15)21(25)27)26-13-24-19-9-22-12-23-20(19)26;1-20-14-5-2-11(3-6-14)9-18-10-12-8-13(17)4-7-15(12)16(18)19;3*19-13-10-2-1-9(3-8(10)4-15-13)18-7-17-11-5-14-6-16-12(11)18;1-2-8-6-3-7-4-9-5(1)6/h6-12H,13-14H2,1-5H3;2*2-9,12-13H,10-11H2,1H3;2-8H,9-10H2,1H3;3*1-3,5-7H,4H2,(H,15,19);2-4H,1H2.
What are the key properties of 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(2-[(4-methoxyphenyl)methyl]-5-purin-9-yl-3H-isoindol-1-one);2-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;tris(5-purin-9-yl-2,3-dihydroisoindol-1-one);7H-pyrrolo[3,2-d]pyrimidine?
5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(2-[(4-methoxyphenyl)methyl]-5-purin-9-yl-3H-isoindol-1-one);2-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;tris(5-purin-9-yl-2,3-dihydroisoindol-1-one);7H-pyrrolo[3,2-d]pyrimidine has a molecular weight of 2327.14 g/mol, XLogP of 16.64, 18 rotatable bonds, 3 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;bis(2-[(4-methoxyphenyl)methyl]-5-purin-9-yl-3H-isoindol-1-one);2-[(4-methoxyphenyl)methyl]-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3H-isoindol-1-one;tris(5-purin-9-yl-2,3-dihydroisoindol-1-one);7H-pyrrolo[3,2-d]pyrimidine is sourced from PubChem (CID 161347599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).