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-(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;1,4-xylene

C77H72Cl4F2N32O — CID 161299343

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-(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;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-(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;1,4-xylene (PubChem CID 161299343) has the molecular formula C77H72Cl4F2N32O and a molecular weight of 1641.45 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-(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;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-(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;1,4-xylene
• PubChem CID: 161299343
• Molecular Formula: C77H72Cl4F2N32O
• Molecular Weight: 1641.45 g/mol
• Exact Mass: 1638.53
• 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-(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;1,4-xylene
• SMILES: 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.C12H9F2N5O.C8H10.3C7H6ClN3.C6H5ClN4/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;1-19-12-8(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);2-4,20H,1H3,(H2,15,16,17);3-6H,1-2H3;3*2-4H,1H3;2-3H,1H3
• InChIKey: VHJZHGLSKMAKAI-UHFFFAOYSA-N
• XLogP: 13.40
• TPSA: 400.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 33
• Rotatable Bonds: 3
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1641.45
LogP ≤ 5	13.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	33

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-(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;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-(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;1,4-xylene (CID 161299343) 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-(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;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-(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;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-(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;1,4-xylene is 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-(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;1,4-xylene?

The InChIKey is VHJZHGLSKMAKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C15H15N7.C12H9F2N5O.C8H10.3C7H6ClN3.C6H5ClN4/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;1-19-12-8(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);2-4,20H,1H3,(H2,15,16,17);3-6H,1-2H3;3*2-4H,1H3;2-3H,1H3.

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-(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;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-(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;1,4-xylene has a molecular weight of 1641.45 g/mol, XLogP of 13.40, 3 rotatable bonds, 4 hydrogen bond donors, and 33 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-(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;1,4-xylene is sourced from PubChem (CID 161299343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).