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

C46H50N10O4S — CID 59447521

IUPACtert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[3-(dimethylamino)propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylate
SMILESCN(C)CCCNc1ncnc2c1cnn2-c1ccc(OCCCc2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C46H50N10O4S/c1-46(2,3)60-44(58)40-31(12-9-26-59-33-19-17-32(18-20-33)56-42-35(27-50-56)41(48-29-49-42)47-23-10-24-54(4)5)16-21-39(52-40)55-25-22-30-11-8-13-34(36(30)28-55)43(57)53-45-51-37-14-6-7-15-38(37)61-45/h6-8,11,13-21,27,29H,9-10,12,22-26,28H2,1-5H3,(H,47,48,49)(H,51,53,57)
InChIKeyRBNUVTFPLXNDNW-UHFFFAOYSA-N
MW839.04 g/mol
LogP7.97
Rot. Bonds15

About tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[3-(dimethylamino)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-(dimethylamino)propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylate (PubChem CID 59447521) has the molecular formula C46H50N10O4S and a molecular weight of 839.04 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-(dimethylamino)propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[3-(dimethylamino)propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylate
PubChem CID59447521
Molecular FormulaC46H50N10O4S
Molecular Weight839.04 g/mol
Exact Mass838.37
IUPAC Nametert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[3-(dimethylamino)propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylate
SMILESCN(C)CCCNc1ncnc2c1cnn2-c1ccc(OCCCc2ccc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C46H50N10O4S/c1-46(2,3)60-44(58)40-31(12-9-26-59-33-19-17-32(18-20-33)56-42-35(27-50-56)41(48-29-49-42)47-23-10-24-54(4)5)16-21-39(52-40)55-25-22-30-11-8-13-34(36(30)28-55)43(57)53-45-51-37-14-6-7-15-38(37)61-45/h6-8,11,13-21,27,29H,9-10,12,22-26,28H2,1-5H3,(H,47,48,49)(H,51,53,57)
InChIKeyRBNUVTFPLXNDNW-UHFFFAOYSA-N
XLogP7.97
TPSA152.52 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.04
LogP ≤ 57.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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

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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-(dimethylamino)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-(dimethylamino)propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylate (CID 59447521) is tert-butyl 6-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-3-[3-[4-[4-[3-(dimethylamino)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-(dimethylamino)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-(dimethylamino)propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylate is CN(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-(dimethylamino)propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylate?
The InChIKey is RBNUVTFPLXNDNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H50N10O4S/c1-46(2,3)60-44(58)40-31(12-9-26-59-33-19-17-32(18-20-33)56-42-35(27-50-56)41(48-29-49-42)47-23-10-24-54(4)5)16-21-39(52-40)55-25-22-30-11-8-13-34(36(30)28-55)43(57)53-45-51-37-14-6-7-15-38(37)61-45/h6-8,11,13-21,27,29H,9-10,12,22-26,28H2,1-5H3,(H,47,48,49)(H,51,53,57).
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-(dimethylamino)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-(dimethylamino)propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylate has a molecular weight of 839.04 g/mol, XLogP of 7.97, 15 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-(dimethylamino)propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]pyridine-2-carboxylate is sourced from PubChem (CID 59447521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).