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

C38H35N9O4S2 — CID 59447595

IUPAC2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)Nc1ncnc2c1cnn2-c1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cc1
InChIInChI=1S/C38H35N9O4S2/c1-22(2)42-33-27-19-41-47(34(27)40-21-39-33)24-12-14-25(15-13-24)51-18-6-11-31-32(36(49)50)44-38(53-31)46-17-16-23-7-5-8-26(28(23)20-46)35(48)45-37-43-29-9-3-4-10-30(29)52-37/h3-5,7-10,12-15,19,21-22H,6,11,16-18,20H2,1-2H3,(H,49,50)(H,39,40,42)(H,43,45,48)
InChIKeyXHSBXUZKCIAWLN-UHFFFAOYSA-N
MW745.89 g/mol
LogP7.23
Rot. Bonds12

About 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-(propan-2-ylamino)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-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 59447595) has the molecular formula C38H35N9O4S2 and a molecular weight of 745.89 g/mol. Its IUPAC name is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-(propan-2-ylamino)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-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
PubChem CID59447595
Molecular FormulaC38H35N9O4S2
Molecular Weight745.89 g/mol
Exact Mass745.23
IUPAC Name2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(C)Nc1ncnc2c1cnn2-c1ccc(OCCCc2sc(N3CCc4cccc(C(=O)Nc5nc6ccccc6s5)c4C3)nc2C(=O)O)cc1
InChIInChI=1S/C38H35N9O4S2/c1-22(2)42-33-27-19-41-47(34(27)40-21-39-33)24-12-14-25(15-13-24)51-18-6-11-31-32(36(49)50)44-38(53-31)46-17-16-23-7-5-8-26(28(23)20-46)35(48)45-37-43-29-9-3-4-10-30(29)52-37/h3-5,7-10,12-15,19,21-22H,6,11,16-18,20H2,1-2H3,(H,49,50)(H,39,40,42)(H,43,45,48)
InChIKeyXHSBXUZKCIAWLN-UHFFFAOYSA-N
XLogP7.23
TPSA160.28 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500745.89
LogP ≤ 57.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

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-(propan-2-ylamino)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-(propan-2-ylamino)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-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid (CID 59447595) is 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-(propan-2-ylamino)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-(propan-2-ylamino)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-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is CC(C)Nc1ncnc2c1cnn2-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-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is XHSBXUZKCIAWLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35N9O4S2/c1-22(2)42-33-27-19-41-47(34(27)40-21-39-33)24-12-14-25(15-13-24)51-18-6-11-31-32(36(49)50)44-38(53-31)46-17-16-23-7-5-8-26(28(23)20-46)35(48)45-37-43-29-9-3-4-10-30(29)52-37/h3-5,7-10,12-15,19,21-22H,6,11,16-18,20H2,1-2H3,(H,49,50)(H,39,40,42)(H,43,45,48).
What are the key properties of 2-[8-(1,3-benzothiazol-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-[3-[4-[4-(propan-2-ylamino)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-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 745.89 g/mol, XLogP of 7.23, 12 rotatable bonds, 3 hydrogen bond donors, and 13 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-(propan-2-ylamino)pyrazolo[3,4-d]pyrimidin-1-yl]phenoxy]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 59447595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).