2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[3-(dimethylamino)propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid

C40H40N10O4S2 — CID 46836305

IUPAC2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[3-(dimethylamino)propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCN(C)CCCNc1ncnc2c1cnn2-c1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cc1
InChIInChI=1S/C40H40N10O4S2/c1-48(2)19-7-18-41-35-29-22-44-50(36(29)43-24-42-35)26-13-15-27(16-14-26)54-21-6-12-33-34(38(52)53)46-40(56-33)49-20-17-25-8-5-9-28(30(25)23-49)37(51)47-39-45-31-10-3-4-11-32(31)55-39/h3-5,8-11,13-16,22,24H,6-7,12,17-21,23H2,1-2H3,(H,52,53)(H,41,42,43)(H,45,47,51)
InChIKeyGSBDKZDDNFVAFT-UHFFFAOYSA-N
MW788.96 g/mol
LogP6.77
Rot. Bonds15

About 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[3-(dimethylamino)propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid

2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[3-(dimethylamino)propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 46836305) has the molecular formula C40H40N10O4S2 and a molecular weight of 788.96 g/mol. Its IUPAC name is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[3-(dimethylamino)propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[3-(dimethylamino)propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
PubChem CID46836305
Molecular FormulaC40H40N10O4S2
Molecular Weight788.96 g/mol
Exact Mass788.27
IUPAC Name2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[3-(dimethylamino)propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCN(C)CCCNc1ncnc2c1cnn2-c1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cc1
InChIInChI=1S/C40H40N10O4S2/c1-48(2)19-7-18-41-35-29-22-44-50(36(29)43-24-42-35)26-13-15-27(16-14-26)54-21-6-12-33-34(38(52)53)46-40(56-33)49-20-17-25-8-5-9-28(30(25)23-49)37(51)47-39-45-31-10-3-4-11-32(31)55-39/h3-5,8-11,13-16,22,24H,6-7,12,17-21,23H2,1-2H3,(H,52,53)(H,41,42,43)(H,45,47,51)
InChIKeyGSBDKZDDNFVAFT-UHFFFAOYSA-N
XLogP6.77
TPSA163.52 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.96
LogP ≤ 56.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[3-(dimethylamino)propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[3-(dimethylamino)propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[3-(dimethylamino)propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (CID 46836305) is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[3-(dimethylamino)propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[3-(dimethylamino)propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[3-(dimethylamino)propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is CN(C)CCCNc1ncnc2c1cnn2-c1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cc1.
What is the InChIKey of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[3-(dimethylamino)propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is GSBDKZDDNFVAFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40N10O4S2/c1-48(2)19-7-18-41-35-29-22-44-50(36(29)43-24-42-35)26-13-15-27(16-14-26)54-21-6-12-33-34(38(52)53)46-40(56-33)49-20-17-25-8-5-9-28(30(25)23-49)37(51)47-39-45-31-10-3-4-11-32(31)55-39/h3-5,8-11,13-16,22,24H,6-7,12,17-21,23H2,1-2H3,(H,52,53)(H,41,42,43)(H,45,47,51).
What are the key properties of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[3-(dimethylamino)propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[3-(dimethylamino)propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 788.96 g/mol, XLogP of 6.77, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-[3-(dimethylamino)propylamino]pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 46836305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).