6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[3-[3,3-dimethylbutyl(methyl)amino]propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylic acid

C47H52N10O4S — CID 91350593

About 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[3-[3,3-dimethylbutyl(methyl)amino]propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylic acid

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[3-[3,3-dimethylbutyl(methyl)amino]propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylic acid (PubChem CID 91350593) has the molecular formula C47H52N10O4S and a molecular weight of 853.07 g/mol. Its IUPAC name is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[3-[3,3-dimethylbutyl(methyl)amino]propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[3-[3,3-dimethylbutyl(methyl)amino]propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylic acid
• PubChem CID: 91350593
• Molecular Formula: C47H52N10O4S
• Molecular Weight: 853.07 g/mol
• Exact Mass: 852.39
• IUPAC Name: 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[3-[3,3-dimethylbutyl(methyl)amino]propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylic acid
• SMILES: CN(CCCNc1ncnc2c1cnn2-c1ccc(OCCCc2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cc1)CCC(C)(C)C
• InChI: InChI=1S/C47H52N10O4S/c1-47(2,3)22-26-55(4)24-9-23-48-42-36-28-51-57(43(36)50-30-49-42)33-16-18-34(19-17-33)61-27-8-11-32-15-20-40(53-41(32)45(59)60)56-25-21-31-10-7-12-35(37(31)29-56)44(58)54-46-52-38-13-5-6-14-39(38)62-46/h5-7,10,12-20,28,30H,8-9,11,21-27,29H2,1-4H3,(H,59,60)(H,48,49,50)(H,52,54,58)
• InChIKey: XDPQQGSUPRZPBP-UHFFFAOYSA-N
• XLogP: 8.52
• TPSA: 163.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	853.07
LogP ≤ 5	8.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[3-[3,3-dimethylbutyl(methyl)amino]propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylic acid?

The IUPAC name of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[3-[3,3-dimethylbutyl(methyl)amino]propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylic acid (CID 91350593) is 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[3-[3,3-dimethylbutyl(methyl)amino]propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylic acid.

What is the SMILES notation for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[3-[3,3-dimethylbutyl(methyl)amino]propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylic acid?

The canonical SMILES for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[3-[3,3-dimethylbutyl(methyl)amino]propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylic acid is CN(CCCNc1ncnc2c1cnn2-c1ccc(OCCCc2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cc1)CCC(C)(C)C.

What is the InChIKey of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[3-[3,3-dimethylbutyl(methyl)amino]propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylic acid?

The InChIKey is XDPQQGSUPRZPBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52N10O4S/c1-47(2,3)22-26-55(4)24-9-23-48-42-36-28-51-57(43(36)50-30-49-42)33-16-18-34(19-17-33)61-27-8-11-32-15-20-40(53-41(32)45(59)60)56-25-21-31-10-7-12-35(37(31)29-56)44(58)54-46-52-38-13-5-6-14-39(38)62-46/h5-7,10,12-20,28,30H,8-9,11,21-27,29H2,1-4H3,(H,59,60)(H,48,49,50)(H,52,54,58).

What are the key properties of 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[3-[3,3-dimethylbutyl(methyl)amino]propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylic acid?

6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[3-[3,3-dimethylbutyl(methyl)amino]propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylic acid has a molecular weight of 853.07 g/mol, XLogP of 8.52, 17 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[3-[3,3-dimethylbutyl(methyl)amino]propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 91350593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).