4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,6-difluorophenol;N-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]acetamide;tert-butyl N-[[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)thiophen-2-yl]methyl]carbamate;3-(2-chloro-5-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-chloro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;4-chloro-1-methylpyrrolo[2,3-b]pyridine;4-chloro-7-methylpyrrolo[2,3-d]pyrimidine;3-(3,5-difluoro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-fluoro-2-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1,4-xylene

C130H126Cl4F5N47O9S — CID 162218987

About 4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,6-difluorophenol;N-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]acetamide;tert-butyl N-[[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)thiophen-2-yl]methyl]carbamate;3-(2-chloro-5-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-chloro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;4-chloro-1-methylpyrrolo[2,3-b]pyridine;4-chloro-7-methylpyrrolo[2,3-d]pyrimidine;3-(3,5-difluoro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-fluoro-2-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1,4-xylene

4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,6-difluorophenol;N-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]acetamide;tert-butyl N-[[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)thiophen-2-yl]methyl]carbamate;3-(2-chloro-5-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-chloro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;4-chloro-1-methylpyrrolo[2,3-b]pyridine;4-chloro-7-methylpyrrolo[2,3-d]pyrimidine;3-(3,5-difluoro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-fluoro-2-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1,4-xylene (PubChem CID 162218987) has the molecular formula C130H126Cl4F5N47O9S and a molecular weight of 2759.63 g/mol. Its IUPAC name is 4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,6-difluorophenol;N-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]acetamide;tert-butyl N-[[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)thiophen-2-yl]methyl]carbamate;3-(2-chloro-5-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-chloro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;4-chloro-1-methylpyrrolo[2,3-b]pyridine;4-chloro-7-methylpyrrolo[2,3-d]pyrimidine;3-(3,5-difluoro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-fluoro-2-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1,4-xylene.

Molecular Properties

• Compound Name: 4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,6-difluorophenol;N-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]acetamide;tert-butyl N-[[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)thiophen-2-yl]methyl]carbamate;3-(2-chloro-5-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-chloro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;4-chloro-1-methylpyrrolo[2,3-b]pyridine;4-chloro-7-methylpyrrolo[2,3-d]pyrimidine;3-(3,5-difluoro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-fluoro-2-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1,4-xylene
• PubChem CID: 162218987
• Molecular Formula: C130H126Cl4F5N47O9S
• Molecular Weight: 2759.63 g/mol
• Exact Mass: 2755.92
• IUPAC Name: 4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,6-difluorophenol;N-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]acetamide;tert-butyl N-[[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)thiophen-2-yl]methyl]carbamate;3-(2-chloro-5-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-chloro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;4-chloro-1-methylpyrrolo[2,3-b]pyridine;4-chloro-7-methylpyrrolo[2,3-d]pyrimidine;3-(3,5-difluoro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-fluoro-2-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1,4-xylene
• SMILES: CC(=O)Nc1ccc(-c2nn(C)c3ncnc(N)c23)cc1.COc1c(F)cc(-c2nn(C)c3ncnc(N)c23)cc1F.COc1cc(-c2nn(C)c3ncnc(N)c23)ccc1Cl.COc1cc(F)ccc1-c1nn(C)c2ncnc(N)c12.COc1ccc(-c2nn(C)c3ncnc(N)c23)cc1.COc1ccc(Cl)c(-c2nn(C)c3ncnc(N)c23)c1.Cc1ccc(C)cc1.Cn1ccc2c(Cl)ccnc21.Cn1ccc2c(Cl)ncnc21.Cn1nc(-c2cc(F)c(O)c(F)c2)c2c(N)ncnc21.Cn1nc(-c2ccc(CNC(=O)OC(C)(C)C)s2)c2c(N)ncnc21
• InChI: InChI=1S/C16H20N6O2S.C14H14N6O.2C13H12ClN5O.C13H11F2N5O.C13H12FN5O.C13H13N5O.C12H9F2N5O.C8H7ClN2.C8H10.C7H6ClN3/c1-16(2,3)24-15(23)18-7-9-5-6-10(25-9)12-11-13(17)19-8-20-14(11)22(4)21-12;1-8(21)18-10-5-3-9(4-6-10)12-11-13(15)16-7-17-14(11)20(2)19-12;1-19-13-10(12(15)16-6-17-13)11(18-19)8-5-7(20-2)3-4-9(8)14;1-19-13-10(12(15)16-6-17-13)11(18-19)7-3-4-8(14)9(5-7)20-2;1-20-13-9(12(16)17-5-18-13)10(19-20)6-3-7(14)11(21-2)8(15)4-6;1-19-13-10(12(15)16-6-17-13)11(18-19)8-4-3-7(14)5-9(8)20-2;1-18-13-10(12(14)15-7-16-13)11(17-18)8-3-5-9(19-2)6-4-8;1-19-12-8(11(15)16-4-17-12)9(18-19)5-2-6(13)10(20)7(14)3-5;1-11-5-3-6-7(9)2-4-10-8(6)11;1-7-3-5-8(2)6-4-7;1-11-3-2-5-6(8)9-4-10-7(5)11/h5-6,8H,7H2,1-4H3,(H,18,23)(H2,17,19,20);3-7H,1-2H3,(H,18,21)(H2,15,16,17);2*3-6H,1-2H3,(H2,15,16,17);3-5H,1-2H3,(H2,16,17,18);3-6H,1-2H3,(H2,15,16,17);3-7H,1-2H3,(H2,14,15,16);2-4,20H,1H3,(H2,15,16,17);2-5H,1H3;3-6H,1-2H3;2-4H,1H3
• InChIKey: ZTWBMEPWFKPQBJ-UHFFFAOYSA-N
• XLogP: 21.85
• TPSA: 739.30 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 55
• Rotatable Bonds: 16
• Heavy Atoms: 196
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2759.63
LogP ≤ 5	21.85
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	55

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,6-difluorophenol;N-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]acetamide;tert-butyl N-[[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)thiophen-2-yl]methyl]carbamate;3-(2-chloro-5-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-chloro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;4-chloro-1-methylpyrrolo[2,3-b]pyridine;4-chloro-7-methylpyrrolo[2,3-d]pyrimidine;3-(3,5-difluoro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-fluoro-2-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1,4-xylene?

The IUPAC name of 4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,6-difluorophenol;N-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]acetamide;tert-butyl N-[[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)thiophen-2-yl]methyl]carbamate;3-(2-chloro-5-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-chloro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;4-chloro-1-methylpyrrolo[2,3-b]pyridine;4-chloro-7-methylpyrrolo[2,3-d]pyrimidine;3-(3,5-difluoro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-fluoro-2-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1,4-xylene (CID 162218987) is 4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,6-difluorophenol;N-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]acetamide;tert-butyl N-[[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)thiophen-2-yl]methyl]carbamate;3-(2-chloro-5-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-chloro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;4-chloro-1-methylpyrrolo[2,3-b]pyridine;4-chloro-7-methylpyrrolo[2,3-d]pyrimidine;3-(3,5-difluoro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-fluoro-2-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1,4-xylene.

What is the SMILES notation for 4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,6-difluorophenol;N-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]acetamide;tert-butyl N-[[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)thiophen-2-yl]methyl]carbamate;3-(2-chloro-5-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-chloro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;4-chloro-1-methylpyrrolo[2,3-b]pyridine;4-chloro-7-methylpyrrolo[2,3-d]pyrimidine;3-(3,5-difluoro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-fluoro-2-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1,4-xylene?

The canonical SMILES for 4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,6-difluorophenol;N-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]acetamide;tert-butyl N-[[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)thiophen-2-yl]methyl]carbamate;3-(2-chloro-5-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-chloro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;4-chloro-1-methylpyrrolo[2,3-b]pyridine;4-chloro-7-methylpyrrolo[2,3-d]pyrimidine;3-(3,5-difluoro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-fluoro-2-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1,4-xylene is CC(=O)Nc1ccc(-c2nn(C)c3ncnc(N)c23)cc1.COc1c(F)cc(-c2nn(C)c3ncnc(N)c23)cc1F.COc1cc(-c2nn(C)c3ncnc(N)c23)ccc1Cl.COc1cc(F)ccc1-c1nn(C)c2ncnc(N)c12.COc1ccc(-c2nn(C)c3ncnc(N)c23)cc1.COc1ccc(Cl)c(-c2nn(C)c3ncnc(N)c23)c1.Cc1ccc(C)cc1.Cn1ccc2c(Cl)ccnc21.Cn1ccc2c(Cl)ncnc21.Cn1nc(-c2cc(F)c(O)c(F)c2)c2c(N)ncnc21.Cn1nc(-c2ccc(CNC(=O)OC(C)(C)C)s2)c2c(N)ncnc21.

What is the InChIKey of 4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,6-difluorophenol;N-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]acetamide;tert-butyl N-[[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)thiophen-2-yl]methyl]carbamate;3-(2-chloro-5-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-chloro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;4-chloro-1-methylpyrrolo[2,3-b]pyridine;4-chloro-7-methylpyrrolo[2,3-d]pyrimidine;3-(3,5-difluoro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-fluoro-2-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1,4-xylene?

The InChIKey is ZTWBMEPWFKPQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O2S.C14H14N6O.2C13H12ClN5O.C13H11F2N5O.C13H12FN5O.C13H13N5O.C12H9F2N5O.C8H7ClN2.C8H10.C7H6ClN3/c1-16(2,3)24-15(23)18-7-9-5-6-10(25-9)12-11-13(17)19-8-20-14(11)22(4)21-12;1-8(21)18-10-5-3-9(4-6-10)12-11-13(15)16-7-17-14(11)20(2)19-12;1-19-13-10(12(15)16-6-17-13)11(18-19)8-5-7(20-2)3-4-9(8)14;1-19-13-10(12(15)16-6-17-13)11(18-19)7-3-4-8(14)9(5-7)20-2;1-20-13-9(12(16)17-5-18-13)10(19-20)6-3-7(14)11(21-2)8(15)4-6;1-19-13-10(12(15)16-6-17-13)11(18-19)8-4-3-7(14)5-9(8)20-2;1-18-13-10(12(14)15-7-16-13)11(17-18)8-3-5-9(19-2)6-4-8;1-19-12-8(11(15)16-4-17-12)9(18-19)5-2-6(13)10(20)7(14)3-5;1-11-5-3-6-7(9)2-4-10-8(6)11;1-7-3-5-8(2)6-4-7;1-11-3-2-5-6(8)9-4-10-7(5)11/h5-6,8H,7H2,1-4H3,(H,18,23)(H2,17,19,20);3-7H,1-2H3,(H,18,21)(H2,15,16,17);2*3-6H,1-2H3,(H2,15,16,17);3-5H,1-2H3,(H2,16,17,18);3-6H,1-2H3,(H2,15,16,17);3-7H,1-2H3,(H2,14,15,16);2-4,20H,1H3,(H2,15,16,17);2-5H,1H3;3-6H,1-2H3;2-4H,1H3.

What are the key properties of 4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,6-difluorophenol;N-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]acetamide;tert-butyl N-[[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)thiophen-2-yl]methyl]carbamate;3-(2-chloro-5-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-chloro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;4-chloro-1-methylpyrrolo[2,3-b]pyridine;4-chloro-7-methylpyrrolo[2,3-d]pyrimidine;3-(3,5-difluoro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-fluoro-2-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1,4-xylene?

4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,6-difluorophenol;N-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]acetamide;tert-butyl N-[[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)thiophen-2-yl]methyl]carbamate;3-(2-chloro-5-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-chloro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;4-chloro-1-methylpyrrolo[2,3-b]pyridine;4-chloro-7-methylpyrrolo[2,3-d]pyrimidine;3-(3,5-difluoro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-fluoro-2-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1,4-xylene has a molecular weight of 2759.63 g/mol, XLogP of 21.85, 16 rotatable bonds, 11 hydrogen bond donors, and 55 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,6-difluorophenol;N-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)phenyl]acetamide;tert-butyl N-[[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)thiophen-2-yl]methyl]carbamate;3-(2-chloro-5-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-chloro-3-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;4-chloro-1-methylpyrrolo[2,3-b]pyridine;4-chloro-7-methylpyrrolo[2,3-d]pyrimidine;3-(3,5-difluoro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-fluoro-2-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;1,4-xylene is sourced from PubChem (CID 162218987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).