6-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-3-methyl-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

C28H33N7O3S — CID 70961441

About 6-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-3-methyl-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine

6-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-3-methyl-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 70961441) has the molecular formula C28H33N7O3S and a molecular weight of 547.69 g/mol. Its IUPAC name is 6-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-3-methyl-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-3-methyl-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
• PubChem CID: 70961441
• Molecular Formula: C28H33N7O3S
• Molecular Weight: 547.69 g/mol
• Exact Mass: 547.24
• IUPAC Name: 6-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-3-methyl-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine
• SMILES: Cc1cc2c(cc1C1CCN(C)CC1)OC(C)N2c1nc(Nc2ccccc2S(C)(=O)=O)c2c(C)[nH]nc2n1
• InChI: InChI=1S/C28H33N7O3S/c1-16-14-22-23(15-20(16)19-10-12-34(4)13-11-19)38-18(3)35(22)28-30-26(25-17(2)32-33-27(25)31-28)29-21-8-6-7-9-24(21)39(5,36)37/h6-9,14-15,18-19H,10-13H2,1-5H3,(H2,29,30,31,32,33)
• InChIKey: ZWLXMRUXRJNLJK-UHFFFAOYSA-N
• XLogP: 4.80
• TPSA: 116.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.69
LogP ≤ 5	4.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-3-methyl-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

The IUPAC name of 6-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-3-methyl-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine (CID 70961441) is 6-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-3-methyl-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine.

What is the SMILES notation for 6-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-3-methyl-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

The canonical SMILES for 6-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-3-methyl-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is Cc1cc2c(cc1C1CCN(C)CC1)OC(C)N2c1nc(Nc2ccccc2S(C)(=O)=O)c2c(C)[nH]nc2n1.

What is the InChIKey of 6-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-3-methyl-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

The InChIKey is ZWLXMRUXRJNLJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N7O3S/c1-16-14-22-23(15-20(16)19-10-12-34(4)13-11-19)38-18(3)35(22)28-30-26(25-17(2)32-33-27(25)31-28)29-21-8-6-7-9-24(21)39(5,36)37/h6-9,14-15,18-19H,10-13H2,1-5H3,(H2,29,30,31,32,33).

What are the key properties of 6-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-3-methyl-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine?

6-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-3-methyl-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 547.69 g/mol, XLogP of 4.80, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2,5-dimethyl-6-(1-methylpiperidin-4-yl)-2H-1,3-benzoxazol-3-yl]-3-methyl-N-(2-methylsulfonylphenyl)-2H-pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 70961441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).