2-bromo-1-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanone;3-methyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;3-methyl-6-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

C93H120BrN21O10S3 — CID 158649375

About 2-bromo-1-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanone;3-methyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;3-methyl-6-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

2-bromo-1-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanone;3-methyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;3-methyl-6-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine (PubChem CID 158649375) has the molecular formula C93H120BrN21O10S3 and a molecular weight of 1868.22 g/mol. Its IUPAC name is 2-bromo-1-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanone;3-methyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;3-methyl-6-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 2-bromo-1-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanone;3-methyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;3-methyl-6-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• PubChem CID: 158649375
• Molecular Formula: C93H120BrN21O10S3
• Molecular Weight: 1868.22 g/mol
• Exact Mass: 1865.79
• IUPAC Name: 2-bromo-1-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanone;3-methyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;3-methyl-6-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• SMILES: Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(C)[nH]nc3n2)c(OC(C)C)cc1C1CCN(C(=O)CBr)CC1.Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(C)[nH]nc3n2)c(OC(C)C)cc1C1CCN(C)CC1.Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(C)[nH]nc3n2)c(OC(C)C)cc1C1CCNCC1
• InChI: InChI=1S/C32H40BrN7O4S.C31H41N7O3S.C30H39N7O3S/c1-18(2)44-26-16-23(22-11-13-40(14-12-22)28(41)17-33)20(5)15-25(26)35-32-36-30(29-21(6)38-39-31(29)37-32)34-24-9-7-8-10-27(24)45(42,43)19(3)4;1-18(2)41-26-17-23(22-12-14-38(7)15-13-22)20(5)16-25(26)33-31-34-29(28-21(6)36-37-30(28)35-31)32-24-10-8-9-11-27(24)42(39,40)19(3)4;1-17(2)40-25-16-22(21-11-13-31-14-12-21)19(5)15-24(25)33-30-34-28(27-20(6)36-37-29(27)35-30)32-23-9-7-8-10-26(23)41(38,39)18(3)4/h7-10,15-16,18-19,22H,11-14,17H2,1-6H3,(H3,34,35,36,37,38,39);8-11,16-19,22H,12-15H2,1-7H3,(H3,32,33,34,35,36,37);7-10,15-18,21,31H,11-14H2,1-6H3,(H3,32,33,34,35,36,37)
• InChIKey: IBIZGMYWXDPZIA-UHFFFAOYSA-N
• XLogP: 18.66
• TPSA: 401.25 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 28
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1868.22
LogP ≤ 5	18.66
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanone;3-methyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;3-methyl-6-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?

The IUPAC name of 2-bromo-1-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanone;3-methyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;3-methyl-6-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine (CID 158649375) is 2-bromo-1-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanone;3-methyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;3-methyl-6-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine.

What is the SMILES notation for 2-bromo-1-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanone;3-methyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;3-methyl-6-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?

The canonical SMILES for 2-bromo-1-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanone;3-methyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;3-methyl-6-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine is Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(C)[nH]nc3n2)c(OC(C)C)cc1C1CCN(C(=O)CBr)CC1.Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(C)[nH]nc3n2)c(OC(C)C)cc1C1CCN(C)CC1.Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3c(C)[nH]nc3n2)c(OC(C)C)cc1C1CCNCC1.

What is the InChIKey of 2-bromo-1-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanone;3-methyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;3-methyl-6-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?

The InChIKey is IBIZGMYWXDPZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40BrN7O4S.C31H41N7O3S.C30H39N7O3S/c1-18(2)44-26-16-23(22-11-13-40(14-12-22)28(41)17-33)20(5)15-25(26)35-32-36-30(29-21(6)38-39-31(29)37-32)34-24-9-7-8-10-27(24)45(42,43)19(3)4;1-18(2)41-26-17-23(22-12-14-38(7)15-13-22)20(5)16-25(26)33-31-34-29(28-21(6)36-37-30(28)35-31)32-24-10-8-9-11-27(24)42(39,40)19(3)4;1-17(2)40-25-16-22(21-11-13-31-14-12-21)19(5)15-24(25)33-30-34-28(27-20(6)36-37-29(27)35-30)32-23-9-7-8-10-26(23)41(38,39)18(3)4/h7-10,15-16,18-19,22H,11-14,17H2,1-6H3,(H3,34,35,36,37,38,39);8-11,16-19,22H,12-15H2,1-7H3,(H3,32,33,34,35,36,37);7-10,15-18,21,31H,11-14H2,1-6H3,(H3,32,33,34,35,36,37).

What are the key properties of 2-bromo-1-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanone;3-methyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;3-methyl-6-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine?

2-bromo-1-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanone;3-methyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;3-methyl-6-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine has a molecular weight of 1868.22 g/mol, XLogP of 18.66, 28 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-1-[4-[2-methyl-4-[[3-methyl-4-(2-propan-2-ylsulfonylanilino)-2H-pyrazolo[3,4-d]pyrimidin-6-yl]amino]-5-propan-2-yloxyphenyl]piperidin-1-yl]ethanone;3-methyl-6-N-[5-methyl-4-(1-methylpiperidin-4-yl)-2-propan-2-yloxyphenyl]-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine;3-methyl-6-N-(5-methyl-4-piperidin-4-yl-2-propan-2-yloxyphenyl)-4-N-(2-propan-2-ylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidine-4,6-diamine is sourced from PubChem (CID 158649375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).