tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[3-[methyl(propan-2-yl)amino]propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylate

C48H54N10O4S — CID 91157370

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

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[3-[methyl(propan-2-yl)amino]propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylate (PubChem CID 91157370) has the molecular formula C48H54N10O4S and a molecular weight of 867.09 g/mol. Its IUPAC name is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[3-[methyl(propan-2-yl)amino]propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[3-[methyl(propan-2-yl)amino]propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylate
• PubChem CID: 91157370
• Molecular Formula: C48H54N10O4S
• Molecular Weight: 867.09 g/mol
• Exact Mass: 866.41
• IUPAC Name: tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[3-[methyl(propan-2-yl)amino]propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylate
• SMILES: CC(C)N(C)CCCNc1ncnc2c1cnn2-c1ccc(OCCCc2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C48H54N10O4S/c1-31(2)56(6)25-11-24-49-43-37-28-52-58(44(37)51-30-50-43)34-18-20-35(21-19-34)61-27-10-13-33-17-22-41(54-42(33)46(60)62-48(3,4)5)57-26-23-32-12-9-14-36(38(32)29-57)45(59)55-47-53-39-15-7-8-16-40(39)63-47/h7-9,12,14-22,28,30-31H,10-11,13,23-27,29H2,1-6H3,(H,49,50,51)(H,53,55,59)
• InChIKey: KYVHPDNZLJZKJI-UHFFFAOYSA-N
• XLogP: 8.74
• TPSA: 152.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	867.09
LogP ≤ 5	8.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[3-[methyl(propan-2-yl)amino]propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylate (CID 91157370) is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[3-[methyl(propan-2-yl)amino]propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylate.

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

The canonical SMILES for tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[3-[methyl(propan-2-yl)amino]propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylate is CC(C)N(C)CCCNc1ncnc2c1cnn2-c1ccc(OCCCc2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)OC(C)(C)C)cc1.

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

The InChIKey is KYVHPDNZLJZKJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54N10O4S/c1-31(2)56(6)25-11-24-49-43-37-28-52-58(44(37)51-30-50-43)34-18-20-35(21-19-34)61-27-10-13-33-17-22-41(54-42(33)46(60)62-48(3,4)5)57-26-23-32-12-9-14-36(38(32)29-57)45(59)55-47-53-39-15-7-8-16-40(39)63-47/h7-9,12,14-22,28,30-31H,10-11,13,23-27,29H2,1-6H3,(H,49,50,51)(H,53,55,59).

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

tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[3-[methyl(propan-2-yl)amino]propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylate has a molecular weight of 867.09 g/mol, XLogP of 8.74, 16 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[3-[methyl(propan-2-yl)amino]propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylate is sourced from PubChem (CID 91157370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).