1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone;3-(1-benzylpyrazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-chloro-4-phenylmethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,5-dimethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-[4-(dimethylamino)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

C122H115ClF3N43O8S — CID 162089580

About 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone;3-(1-benzylpyrazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-chloro-4-phenylmethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,5-dimethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-[4-(dimethylamino)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine

1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone;3-(1-benzylpyrazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-chloro-4-phenylmethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,5-dimethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-[4-(dimethylamino)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 162089580) has the molecular formula C122H115ClF3N43O8S and a molecular weight of 2436.07 g/mol. Its IUPAC name is 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone;3-(1-benzylpyrazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-chloro-4-phenylmethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,5-dimethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-[4-(dimethylamino)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone;3-(1-benzylpyrazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-chloro-4-phenylmethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,5-dimethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-[4-(dimethylamino)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 162089580
• Molecular Formula: C122H115ClF3N43O8S
• Molecular Weight: 2436.07 g/mol
• Exact Mass: 2433.93
• IUPAC Name: 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone;3-(1-benzylpyrazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-chloro-4-phenylmethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,5-dimethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-[4-(dimethylamino)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: CC(=O)c1ccc(-c2nn(C)c3ncnc(N)c23)cc1.CN(C)c1ccc(-c2nn(C)c3ncnc(N)c23)cc1.COc1cc(OC)cc(-c2nn(C)c3ncnc(N)c23)c1.Cn1nc(-c2ccc(OC(F)(F)F)cc2)c2c(N)ncnc21.Cn1nc(-c2ccc(OCc3ccccc3)c(Cl)c2)c2c(N)ncnc21.Cn1nc(-c2ccc(OCc3ccccc3)cc2)c2c(N)ncnc21.Cn1nc(-c2ccc(S(C)(=O)=O)cc2)c2c(N)ncnc21.Cn1nc(-c2cnn(Cc3ccccc3)c2)c2c(N)ncnc21
• InChI: InChI=1S/C19H16ClN5O.C19H17N5O.C16H15N7.C14H16N6.C14H15N5O2.C14H13N5O.C13H10F3N5O.C13H13N5O2S/c1-25-19-16(18(21)22-11-23-19)17(24-25)13-7-8-15(14(20)9-13)26-10-12-5-3-2-4-6-12;1-24-19-16(18(20)21-12-22-19)17(23-24)14-7-9-15(10-8-14)25-11-13-5-3-2-4-6-13;1-22-16-13(15(17)18-10-19-16)14(21-22)12-7-20-23(9-12)8-11-5-3-2-4-6-11;1-19(2)10-6-4-9(5-7-10)12-11-13(15)16-8-17-14(11)20(3)18-12;1-19-14-11(13(15)16-7-17-14)12(18-19)8-4-9(20-2)6-10(5-8)21-3;1-8(20)9-3-5-10(6-4-9)12-11-13(15)16-7-17-14(11)19(2)18-12;1-21-12-9(11(17)18-6-19-12)10(20-21)7-2-4-8(5-3-7)22-13(14,15)16;1-18-13-10(12(14)15-7-16-13)11(17-18)8-3-5-9(6-4-8)21(2,19)20/h2-9,11H,10H2,1H3,(H2,21,22,23);2-10,12H,11H2,1H3,(H2,20,21,22);2-7,9-10H,8H2,1H3,(H2,17,18,19);4-8H,1-3H3,(H2,15,16,17);4-7H,1-3H3,(H2,15,16,17);3-7H,1-2H3,(H2,15,16,17);2-6H,1H3,(H2,17,18,19);3-7H,1-2H3,(H2,14,15,16)
• InChIKey: ZDKPEPWSZLHLQM-UHFFFAOYSA-N
• XLogP: 17.54
• TPSA: 675.38 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 51
• Rotatable Bonds: 22
• Heavy Atoms: 178
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2436.07
LogP ≤ 5	17.54
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	51

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone;3-(1-benzylpyrazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-chloro-4-phenylmethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,5-dimethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-[4-(dimethylamino)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone;3-(1-benzylpyrazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-chloro-4-phenylmethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,5-dimethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-[4-(dimethylamino)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 162089580) is 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone;3-(1-benzylpyrazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-chloro-4-phenylmethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,5-dimethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-[4-(dimethylamino)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone;3-(1-benzylpyrazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-chloro-4-phenylmethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,5-dimethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-[4-(dimethylamino)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone;3-(1-benzylpyrazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-chloro-4-phenylmethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,5-dimethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-[4-(dimethylamino)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is CC(=O)c1ccc(-c2nn(C)c3ncnc(N)c23)cc1.CN(C)c1ccc(-c2nn(C)c3ncnc(N)c23)cc1.COc1cc(OC)cc(-c2nn(C)c3ncnc(N)c23)c1.Cn1nc(-c2ccc(OC(F)(F)F)cc2)c2c(N)ncnc21.Cn1nc(-c2ccc(OCc3ccccc3)c(Cl)c2)c2c(N)ncnc21.Cn1nc(-c2ccc(OCc3ccccc3)cc2)c2c(N)ncnc21.Cn1nc(-c2ccc(S(C)(=O)=O)cc2)c2c(N)ncnc21.Cn1nc(-c2cnn(Cc3ccccc3)c2)c2c(N)ncnc21.

What is the InChIKey of 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone;3-(1-benzylpyrazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-chloro-4-phenylmethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,5-dimethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-[4-(dimethylamino)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is ZDKPEPWSZLHLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5O.C19H17N5O.C16H15N7.C14H16N6.C14H15N5O2.C14H13N5O.C13H10F3N5O.C13H13N5O2S/c1-25-19-16(18(21)22-11-23-19)17(24-25)13-7-8-15(14(20)9-13)26-10-12-5-3-2-4-6-12;1-24-19-16(18(20)21-12-22-19)17(23-24)14-7-9-15(10-8-14)25-11-13-5-3-2-4-6-13;1-22-16-13(15(17)18-10-19-16)14(21-22)12-7-20-23(9-12)8-11-5-3-2-4-6-11;1-19(2)10-6-4-9(5-7-10)12-11-13(15)16-8-17-14(11)20(3)18-12;1-19-14-11(13(15)16-7-17-14)12(18-19)8-4-9(20-2)6-10(5-8)21-3;1-8(20)9-3-5-10(6-4-9)12-11-13(15)16-7-17-14(11)19(2)18-12;1-21-12-9(11(17)18-6-19-12)10(20-21)7-2-4-8(5-3-7)22-13(14,15)16;1-18-13-10(12(14)15-7-16-13)11(17-18)8-3-5-9(6-4-8)21(2,19)20/h2-9,11H,10H2,1H3,(H2,21,22,23);2-10,12H,11H2,1H3,(H2,20,21,22);2-7,9-10H,8H2,1H3,(H2,17,18,19);4-8H,1-3H3,(H2,15,16,17);4-7H,1-3H3,(H2,15,16,17);3-7H,1-2H3,(H2,15,16,17);2-6H,1H3,(H2,17,18,19);3-7H,1-2H3,(H2,14,15,16).

What are the key properties of 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone;3-(1-benzylpyrazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-chloro-4-phenylmethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,5-dimethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-[4-(dimethylamino)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine?

1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone;3-(1-benzylpyrazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-chloro-4-phenylmethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,5-dimethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-[4-(dimethylamino)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 2436.07 g/mol, XLogP of 17.54, 22 rotatable bonds, 8 hydrogen bond donors, and 51 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]ethanone;3-(1-benzylpyrazol-4-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3-chloro-4-phenylmethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(3,5-dimethoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-[4-(dimethylamino)phenyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-methylsulfonylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-(4-phenylmethoxyphenyl)pyrazolo[3,4-d]pyrimidin-4-amine;1-methyl-3-[4-(trifluoromethoxy)phenyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 162089580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).