5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;6-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]ethanone;N-[3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methanesulfonamide;2-fluoro-N-methyl-7H-purin-6-amine;1-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;N-methyl-7H-purin-6-amine

C95H91F5N44O6S — CID 161275556

About 5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;6-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]ethanone;N-[3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methanesulfonamide;2-fluoro-N-methyl-7H-purin-6-amine;1-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;N-methyl-7H-purin-6-amine

5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;6-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]ethanone;N-[3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methanesulfonamide;2-fluoro-N-methyl-7H-purin-6-amine;1-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;N-methyl-7H-purin-6-amine (PubChem CID 161275556) has the molecular formula C95H91F5N44O6S and a molecular weight of 2072.13 g/mol. Its IUPAC name is 5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;6-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]ethanone;N-[3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methanesulfonamide;2-fluoro-N-methyl-7H-purin-6-amine;1-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;N-methyl-7H-purin-6-amine.

Molecular Properties

• Compound Name: 5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;6-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]ethanone;N-[3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methanesulfonamide;2-fluoro-N-methyl-7H-purin-6-amine;1-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;N-methyl-7H-purin-6-amine
• PubChem CID: 161275556
• Molecular Formula: C95H91F5N44O6S
• Molecular Weight: 2072.13 g/mol
• Exact Mass: 2070.78
• IUPAC Name: 5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;6-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]ethanone;N-[3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methanesulfonamide;2-fluoro-N-methyl-7H-purin-6-amine;1-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;N-methyl-7H-purin-6-amine
• SMILES: CC(=O)c1ccc(-c2nn(C)c3ncnc(N)c23)cc1F.CNc1nc(F)nc2nc[nH]c12.CNc1ncnc2nc[nH]c12.Cc1ccc(-c2nn(C)c3ncnc(N)c23)cc1C(F)(F)F.Cc1nc2ccc(-c3nn(C)c4ncnc(N)c34)cc2o1.Cn1nc(-c2cccc(NS(C)(=O)=O)c2)c2c(N)ncnc21.[H]/N=C(\c1ccc2c(c1)C(=O)NC2)c1c(N)ncnc1NC.[H]/N=C(\c1ccc2c(c1)CNC2=O)c1c(N)ncnc1NC
• InChI: InChI=1S/C14H12F3N5.C14H12FN5O.C14H12N6O.2C14H14N6O.C13H14N6O2S.C6H6FN5.C6H7N5/c1-7-3-4-8(5-9(7)14(15,16)17)11-10-12(18)19-6-20-13(10)22(2)21-11;1-7(21)9-4-3-8(5-10(9)15)12-11-13(16)17-6-18-14(11)20(2)19-12;1-7-18-9-4-3-8(5-10(9)21-7)12-11-13(15)16-6-17-14(11)20(2)19-12;1-17-13-10(12(16)19-6-20-13)11(15)7-2-3-9-8(4-7)5-18-14(9)21;1-17-13-10(12(16)19-6-20-13)11(15)7-2-3-8-5-18-14(21)9(8)4-7;1-19-13-10(12(14)15-7-16-13)11(17-19)8-4-3-5-9(6-8)18-22(2,20)21;1-8-4-3-5(10-2-9-3)12-6(7)11-4;1-7-5-4-6(10-2-8-4)11-3-9-5/h3-6H,1-2H3,(H2,18,19,20);3-6H,1-2H3,(H2,16,17,18);3-6H,1-2H3,(H2,15,16,17);2*2-4,6,15H,5H2,1H3,(H,18,21)(H3,16,17,19,20);3-7,18H,1-2H3,(H2,14,15,16);2H,1H3,(H2,8,9,10,11,12);2-3H,1H3,(H2,7,8,9,10,11)/b;;;2*15-11+
• InChIKey: VEJXJNHPLCSSCE-CENMZJNKSA-N
• XLogP: 10.39
• TPSA: 734.29 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 45
• Rotatable Bonds: 15
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2072.13
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;6-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]ethanone;N-[3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methanesulfonamide;2-fluoro-N-methyl-7H-purin-6-amine;1-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;N-methyl-7H-purin-6-amine?

The IUPAC name of 5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;6-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]ethanone;N-[3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methanesulfonamide;2-fluoro-N-methyl-7H-purin-6-amine;1-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;N-methyl-7H-purin-6-amine (CID 161275556) is 5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;6-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]ethanone;N-[3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methanesulfonamide;2-fluoro-N-methyl-7H-purin-6-amine;1-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;N-methyl-7H-purin-6-amine.

What is the SMILES notation for 5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;6-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]ethanone;N-[3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methanesulfonamide;2-fluoro-N-methyl-7H-purin-6-amine;1-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;N-methyl-7H-purin-6-amine?

The canonical SMILES for 5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;6-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]ethanone;N-[3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methanesulfonamide;2-fluoro-N-methyl-7H-purin-6-amine;1-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;N-methyl-7H-purin-6-amine is CC(=O)c1ccc(-c2nn(C)c3ncnc(N)c23)cc1F.CNc1nc(F)nc2nc[nH]c12.CNc1ncnc2nc[nH]c12.Cc1ccc(-c2nn(C)c3ncnc(N)c23)cc1C(F)(F)F.Cc1nc2ccc(-c3nn(C)c4ncnc(N)c34)cc2o1.Cn1nc(-c2cccc(NS(C)(=O)=O)c2)c2c(N)ncnc21.[H]/N=C(\c1ccc2c(c1)C(=O)NC2)c1c(N)ncnc1NC.[H]/N=C(\c1ccc2c(c1)CNC2=O)c1c(N)ncnc1NC.

What is the InChIKey of 5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;6-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]ethanone;N-[3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methanesulfonamide;2-fluoro-N-methyl-7H-purin-6-amine;1-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;N-methyl-7H-purin-6-amine?

The InChIKey is VEJXJNHPLCSSCE-CENMZJNKSA-N. The full InChI is InChI=1S/C14H12F3N5.C14H12FN5O.C14H12N6O.2C14H14N6O.C13H14N6O2S.C6H6FN5.C6H7N5/c1-7-3-4-8(5-9(7)14(15,16)17)11-10-12(18)19-6-20-13(10)22(2)21-11;1-7(21)9-4-3-8(5-10(9)15)12-11-13(16)17-6-18-14(11)20(2)19-12;1-7-18-9-4-3-8(5-10(9)21-7)12-11-13(15)16-6-17-14(11)20(2)19-12;1-17-13-10(12(16)19-6-20-13)11(15)7-2-3-9-8(4-7)5-18-14(9)21;1-17-13-10(12(16)19-6-20-13)11(15)7-2-3-8-5-18-14(21)9(8)4-7;1-19-13-10(12(14)15-7-16-13)11(17-19)8-4-3-5-9(6-8)18-22(2,20)21;1-8-4-3-5(10-2-9-3)12-6(7)11-4;1-7-5-4-6(10-2-8-4)11-3-9-5/h3-6H,1-2H3,(H2,18,19,20);3-6H,1-2H3,(H2,16,17,18);3-6H,1-2H3,(H2,15,16,17);2*2-4,6,15H,5H2,1H3,(H,18,21)(H3,16,17,19,20);3-7,18H,1-2H3,(H2,14,15,16);2H,1H3,(H2,8,9,10,11,12);2-3H,1H3,(H2,7,8,9,10,11)/b;;;2*15-11+;;;.

What are the key properties of 5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;6-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]ethanone;N-[3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methanesulfonamide;2-fluoro-N-methyl-7H-purin-6-amine;1-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;N-methyl-7H-purin-6-amine?

5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;6-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]ethanone;N-[3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methanesulfonamide;2-fluoro-N-methyl-7H-purin-6-amine;1-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;N-methyl-7H-purin-6-amine has a molecular weight of 2072.13 g/mol, XLogP of 10.39, 15 rotatable bonds, 17 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;6-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2,3-dihydroisoindol-1-one;1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2-fluorophenyl]ethanone;N-[3-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]methanesulfonamide;2-fluoro-N-methyl-7H-purin-6-amine;1-methyl-3-(2-methyl-1,3-benzoxazol-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-methyl-3-(trifluoromethyl)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine;N-methyl-7H-purin-6-amine is sourced from PubChem (CID 161275556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).