4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,6-difluorophenol;4-chloro-1-methylpyrazolo[3,4-b]pyridine;4-chloro-1-methylpyrazolo[5,4-d]pyrimidine;4-chloro-5-methylpyrrolo[3,2-d]pyrimidine;4-chloro-7-methylpyrrolo[2,3-d]pyrimidine;3-(3,5-difluoro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(1,3-dimethylindazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dimethylindazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;methane;1,4-xylene

C97H111Cl4F4N37O2 — CID 158890051

About 4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,6-difluorophenol;4-chloro-1-methylpyrazolo[3,4-b]pyridine;4-chloro-1-methylpyrazolo[5,4-d]pyrimidine;4-chloro-5-methylpyrrolo[3,2-d]pyrimidine;4-chloro-7-methylpyrrolo[2,3-d]pyrimidine;3-(3,5-difluoro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(1,3-dimethylindazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dimethylindazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;methane;1,4-xylene

4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,6-difluorophenol;4-chloro-1-methylpyrazolo[3,4-b]pyridine;4-chloro-1-methylpyrazolo[5,4-d]pyrimidine;4-chloro-5-methylpyrrolo[3,2-d]pyrimidine;4-chloro-7-methylpyrrolo[2,3-d]pyrimidine;3-(3,5-difluoro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(1,3-dimethylindazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dimethylindazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;methane;1,4-xylene (PubChem CID 158890051) has the molecular formula C97H111Cl4F4N37O2 and a molecular weight of 2045.02 g/mol. Its IUPAC name is 4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,6-difluorophenol;4-chloro-1-methylpyrazolo[3,4-b]pyridine;4-chloro-1-methylpyrazolo[5,4-d]pyrimidine;4-chloro-5-methylpyrrolo[3,2-d]pyrimidine;4-chloro-7-methylpyrrolo[2,3-d]pyrimidine;3-(3,5-difluoro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(1,3-dimethylindazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dimethylindazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;methane;1,4-xylene.

Molecular Properties

• Compound Name: 4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,6-difluorophenol;4-chloro-1-methylpyrazolo[3,4-b]pyridine;4-chloro-1-methylpyrazolo[5,4-d]pyrimidine;4-chloro-5-methylpyrrolo[3,2-d]pyrimidine;4-chloro-7-methylpyrrolo[2,3-d]pyrimidine;3-(3,5-difluoro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(1,3-dimethylindazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dimethylindazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;methane;1,4-xylene
• PubChem CID: 158890051
• Molecular Formula: C97H111Cl4F4N37O2
• Molecular Weight: 2045.02 g/mol
• Exact Mass: 2041.84
• IUPAC Name: 4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,6-difluorophenol;4-chloro-1-methylpyrazolo[3,4-b]pyridine;4-chloro-1-methylpyrazolo[5,4-d]pyrimidine;4-chloro-5-methylpyrrolo[3,2-d]pyrimidine;4-chloro-7-methylpyrrolo[2,3-d]pyrimidine;3-(3,5-difluoro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(1,3-dimethylindazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dimethylindazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;methane;1,4-xylene
• SMILES: C.C.C.C.C.C.C.COc1c(F)cc(-c2nn(C)c3ncnc(N)c23)cc1F.Cc1c2ccc(-c3nn(C)c4ncnc(N)c34)cc2nn1C.Cc1ccc(C)cc1.Cc1nn(C)c2cc(-c3nn(C)c4ncnc(N)c34)ccc12.Cn1ccc2c(Cl)ncnc21.Cn1ccc2ncnc(Cl)c21.Cn1nc(-c2cc(F)c(O)c(F)c2)c2c(N)ncnc21.Cn1ncc2c(Cl)ccnc21.Cn1ncc2c(Cl)ncnc21
• InChI: InChI=1S/2C15H15N7.C13H11F2N5O.C12H9F2N5O.C8H10.3C7H6ClN3.C6H5ClN4.7CH4/c1-8-10-5-4-9(6-11(10)19-21(8)2)13-12-14(16)17-7-18-15(12)22(3)20-13;1-8-10-5-4-9(6-11(10)21(2)19-8)13-12-14(16)17-7-18-15(12)22(3)20-13;1-20-13-9(12(16)17-5-18-13)10(19-20)6-3-7(14)11(21-2)8(15)4-6;1-19-12-8(11(15)16-4-17-12)9(18-19)5-2-6(13)10(20)7(14)3-5;1-7-3-5-8(2)6-4-7;1-11-7-5(4-10-11)6(8)2-3-9-7;1-11-3-2-5-6(11)7(8)10-4-9-5;1-11-3-2-5-6(8)9-4-10-7(5)11;1-11-6-4(2-10-11)5(7)8-3-9-6;;;;;;;/h2*4-7H,1-3H3,(H2,16,17,18);3-5H,1-2H3,(H2,16,17,18);2-4,20H,1H3,(H2,15,16,17);3-6H,1-2H3;3*2-4H,1H3;2-3H,1H3;7*1H4
• InChIKey: JECQLTSXYIIUQJ-UHFFFAOYSA-N
• XLogP: 19.75
• TPSA: 479.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 39
• Rotatable Bonds: 5
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2045.02
LogP ≤ 5	19.75
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of 4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,6-difluorophenol;4-chloro-1-methylpyrazolo[3,4-b]pyridine;4-chloro-1-methylpyrazolo[5,4-d]pyrimidine;4-chloro-5-methylpyrrolo[3,2-d]pyrimidine;4-chloro-7-methylpyrrolo[2,3-d]pyrimidine;3-(3,5-difluoro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(1,3-dimethylindazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dimethylindazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;methane;1,4-xylene?

The IUPAC name of 4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,6-difluorophenol;4-chloro-1-methylpyrazolo[3,4-b]pyridine;4-chloro-1-methylpyrazolo[5,4-d]pyrimidine;4-chloro-5-methylpyrrolo[3,2-d]pyrimidine;4-chloro-7-methylpyrrolo[2,3-d]pyrimidine;3-(3,5-difluoro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(1,3-dimethylindazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dimethylindazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;methane;1,4-xylene (CID 158890051) is 4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,6-difluorophenol;4-chloro-1-methylpyrazolo[3,4-b]pyridine;4-chloro-1-methylpyrazolo[5,4-d]pyrimidine;4-chloro-5-methylpyrrolo[3,2-d]pyrimidine;4-chloro-7-methylpyrrolo[2,3-d]pyrimidine;3-(3,5-difluoro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(1,3-dimethylindazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dimethylindazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;methane;1,4-xylene.

What is the SMILES notation for 4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,6-difluorophenol;4-chloro-1-methylpyrazolo[3,4-b]pyridine;4-chloro-1-methylpyrazolo[5,4-d]pyrimidine;4-chloro-5-methylpyrrolo[3,2-d]pyrimidine;4-chloro-7-methylpyrrolo[2,3-d]pyrimidine;3-(3,5-difluoro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(1,3-dimethylindazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dimethylindazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;methane;1,4-xylene?

The canonical SMILES for 4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,6-difluorophenol;4-chloro-1-methylpyrazolo[3,4-b]pyridine;4-chloro-1-methylpyrazolo[5,4-d]pyrimidine;4-chloro-5-methylpyrrolo[3,2-d]pyrimidine;4-chloro-7-methylpyrrolo[2,3-d]pyrimidine;3-(3,5-difluoro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(1,3-dimethylindazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dimethylindazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;methane;1,4-xylene is C.C.C.C.C.C.C.COc1c(F)cc(-c2nn(C)c3ncnc(N)c23)cc1F.Cc1c2ccc(-c3nn(C)c4ncnc(N)c34)cc2nn1C.Cc1ccc(C)cc1.Cc1nn(C)c2cc(-c3nn(C)c4ncnc(N)c34)ccc12.Cn1ccc2c(Cl)ncnc21.Cn1ccc2ncnc(Cl)c21.Cn1nc(-c2cc(F)c(O)c(F)c2)c2c(N)ncnc21.Cn1ncc2c(Cl)ccnc21.Cn1ncc2c(Cl)ncnc21.

What is the InChIKey of 4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,6-difluorophenol;4-chloro-1-methylpyrazolo[3,4-b]pyridine;4-chloro-1-methylpyrazolo[5,4-d]pyrimidine;4-chloro-5-methylpyrrolo[3,2-d]pyrimidine;4-chloro-7-methylpyrrolo[2,3-d]pyrimidine;3-(3,5-difluoro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(1,3-dimethylindazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dimethylindazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;methane;1,4-xylene?

The InChIKey is JECQLTSXYIIUQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H15N7.C13H11F2N5O.C12H9F2N5O.C8H10.3C7H6ClN3.C6H5ClN4.7CH4/c1-8-10-5-4-9(6-11(10)19-21(8)2)13-12-14(16)17-7-18-15(12)22(3)20-13;1-8-10-5-4-9(6-11(10)21(2)19-8)13-12-14(16)17-7-18-15(12)22(3)20-13;1-20-13-9(12(16)17-5-18-13)10(19-20)6-3-7(14)11(21-2)8(15)4-6;1-19-12-8(11(15)16-4-17-12)9(18-19)5-2-6(13)10(20)7(14)3-5;1-7-3-5-8(2)6-4-7;1-11-7-5(4-10-11)6(8)2-3-9-7;1-11-3-2-5-6(11)7(8)10-4-9-5;1-11-3-2-5-6(8)9-4-10-7(5)11;1-11-6-4(2-10-11)5(7)8-3-9-6;;;;;;;/h2*4-7H,1-3H3,(H2,16,17,18);3-5H,1-2H3,(H2,16,17,18);2-4,20H,1H3,(H2,15,16,17);3-6H,1-2H3;3*2-4H,1H3;2-3H,1H3;7*1H4.

What are the key properties of 4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,6-difluorophenol;4-chloro-1-methylpyrazolo[3,4-b]pyridine;4-chloro-1-methylpyrazolo[5,4-d]pyrimidine;4-chloro-5-methylpyrrolo[3,2-d]pyrimidine;4-chloro-7-methylpyrrolo[2,3-d]pyrimidine;3-(3,5-difluoro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(1,3-dimethylindazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dimethylindazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;methane;1,4-xylene?

4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-3-yl)-2,6-difluorophenol;4-chloro-1-methylpyrazolo[3,4-b]pyridine;4-chloro-1-methylpyrazolo[5,4-d]pyrimidine;4-chloro-5-methylpyrrolo[3,2-d]pyrimidine;4-chloro-7-methylpyrrolo[2,3-d]pyrimidine;3-(3,5-difluoro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(1,3-dimethylindazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dimethylindazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;methane;1,4-xylene has a molecular weight of 2045.02 g/mol, XLogP of 19.75, 5 rotatable bonds, 5 hydrogen bond donors, and 39 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;4-chloro-1-methylpyrazolo[3,4-b]pyridine;4-chloro-1-methylpyrazolo[5,4-d]pyrimidine;4-chloro-5-methylpyrrolo[3,2-d]pyrimidine;4-chloro-7-methylpyrrolo[2,3-d]pyrimidine;3-(3,5-difluoro-4-methoxyphenyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(1,3-dimethylindazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;3-(2,3-dimethylindazol-6-yl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine;methane;1,4-xylene is sourced from PubChem (CID 158890051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).