N,N-dimethyl-2-[[3-methyl-6-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzenesulfonamide;3-methyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4,6-triamine

C87H113N23O9S3 — CID 159489661

About N,N-dimethyl-2-[[3-methyl-6-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzenesulfonamide;3-methyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4,6-triamine

N,N-dimethyl-2-[[3-methyl-6-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzenesulfonamide;3-methyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4,6-triamine (PubChem CID 159489661) has the molecular formula C87H113N23O9S3 and a molecular weight of 1721.21 g/mol. Its IUPAC name is N,N-dimethyl-2-[[3-methyl-6-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzenesulfonamide;3-methyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4,6-triamine.

Molecular Properties

• Compound Name: N,N-dimethyl-2-[[3-methyl-6-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzenesulfonamide;3-methyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4,6-triamine
• PubChem CID: 159489661
• Molecular Formula: C87H113N23O9S3
• Molecular Weight: 1721.21 g/mol
• Exact Mass: 1719.83
• IUPAC Name: N,N-dimethyl-2-[[3-methyl-6-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzenesulfonamide;3-methyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4,6-triamine
• SMILES: Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)N(C)C)c3c(C)[nH]nc3n2)c(OC(C)C)cc1C1CCN(C)CC1.Cc1cc(Nc2nc(Nc3ccccc3S(C)(=O)=O)c3c(C)[nH]nc3n2)c(OC(C)C)cc1C1CCN(C)CC1.Cc1cc(Nc2nc(Nc3ccccc3S(C)(=O)=O)c3c(N)[nH]nc3n2)c(OC(C)C)cc1C1CCN(C)CC1
• InChI: InChI=1S/C30H40N8O3S.C29H37N7O3S.C28H36N8O3S/c1-18(2)41-25-17-22(21-12-14-38(7)15-13-21)19(3)16-24(25)32-30-33-28(27-20(4)35-36-29(27)34-30)31-23-10-8-9-11-26(23)42(39,40)37(5)6;1-17(2)39-24-16-21(20-11-13-36(5)14-12-20)18(3)15-23(24)31-29-32-27(26-19(4)34-35-28(26)33-29)30-22-9-7-8-10-25(22)40(6,37)38;1-16(2)39-22-15-19(18-10-12-36(4)13-11-18)17(3)14-21(22)31-28-32-26(24-25(29)34-35-27(24)33-28)30-20-8-6-7-9-23(20)40(5,37)38/h8-11,16-18,21H,12-15H2,1-7H3,(H3,31,32,33,34,35,36);7-10,15-17,20H,11-14H2,1-6H3,(H3,30,31,32,33,34,35);6-9,14-16,18H,10-13H2,1-5H3,(H5,29,30,31,32,33,34,35)
• InChIKey: LYAHSLKYDJJZEW-UHFFFAOYSA-N
• XLogP: 15.49
• TPSA: 404.65 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 28
• Rotatable Bonds: 25
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1721.21
LogP ≤ 5	15.49
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	28

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[3-methyl-6-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzenesulfonamide;3-methyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4,6-triamine?

The IUPAC name of N,N-dimethyl-2-[[3-methyl-6-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzenesulfonamide;3-methyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4,6-triamine (CID 159489661) is N,N-dimethyl-2-[[3-methyl-6-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzenesulfonamide;3-methyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4,6-triamine.

What is the SMILES notation for N,N-dimethyl-2-[[3-methyl-6-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzenesulfonamide;3-methyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4,6-triamine?

The canonical SMILES for N,N-dimethyl-2-[[3-methyl-6-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzenesulfonamide;3-methyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4,6-triamine is Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)N(C)C)c3c(C)[nH]nc3n2)c(OC(C)C)cc1C1CCN(C)CC1.Cc1cc(Nc2nc(Nc3ccccc3S(C)(=O)=O)c3c(C)[nH]nc3n2)c(OC(C)C)cc1C1CCN(C)CC1.Cc1cc(Nc2nc(Nc3ccccc3S(C)(=O)=O)c3c(N)[nH]nc3n2)c(OC(C)C)cc1C1CCN(C)CC1.

What is the InChIKey of N,N-dimethyl-2-[[3-methyl-6-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzenesulfonamide;3-methyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4,6-triamine?

The InChIKey is LYAHSLKYDJJZEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40N8O3S.C29H37N7O3S.C28H36N8O3S/c1-18(2)41-25-17-22(21-12-14-38(7)15-13-21)19(3)16-24(25)32-30-33-28(27-20(4)35-36-29(27)34-30)31-23-10-8-9-11-26(23)42(39,40)37(5)6;1-17(2)39-24-16-21(20-11-13-36(5)14-12-20)18(3)15-23(24)31-29-32-27(26-19(4)34-35-28(26)33-29)30-22-9-7-8-10-25(22)40(6,37)38;1-16(2)39-22-15-19(18-10-12-36(4)13-11-18)17(3)14-21(22)31-28-32-26(24-25(29)34-35-27(24)33-28)30-20-8-6-7-9-23(20)40(5,37)38/h8-11,16-18,21H,12-15H2,1-7H3,(H3,31,32,33,34,35,36);7-10,15-17,20H,11-14H2,1-6H3,(H3,30,31,32,33,34,35);6-9,14-16,18H,10-13H2,1-5H3,(H5,29,30,31,32,33,34,35).

What are the key properties of N,N-dimethyl-2-[[3-methyl-6-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzenesulfonamide;3-methyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4,6-triamine?

N,N-dimethyl-2-[[3-methyl-6-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzenesulfonamide;3-methyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4,6-triamine has a molecular weight of 1721.21 g/mol, XLogP of 15.49, 25 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-2-[[3-methyl-6-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyanilino]-2H-pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzenesulfonamide;3-methyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-3,4,6-triamine is sourced from PubChem (CID 159489661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).