2-[[2-[4-cyano-3-[[4-(3-methoxypropylamino)-6-(methylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonylamino]propanoic acid

C32H36N12O5S2 — CID 59207355

IUPAC2-[[2-[4-cyano-3-[[4-(3-methoxypropylamino)-6-(methylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonylamino]propanoic acid
SMILESCNc1nc(Nc2c(C)cc(C)cc2C)nc(NCCCOC)c1/N=N/c1nn(-c2nc3cc(S(=O)(=O)NC(C)C(=O)O)ccc3s2)cc1C#N
InChIInChI=1S/C32H36N12O5S2/c1-17-12-18(2)25(19(3)13-17)37-31-38-28(34-5)26(29(39-31)35-10-7-11-49-6)40-41-27-21(15-33)16-44(42-27)32-36-23-14-22(8-9-24(23)50-32)51(47,48)43-20(4)30(45)46/h8-9,12-14,16,20,43H,7,10-11H2,1-6H3,(H,45,46)(H3,34,35,37,38,39)/b41-40+
InChIKeySDELHRFLRMXKRW-CDJCAARLSA-N
MW732.85 g/mol
LogP5.47
Rot. Bonds15

About 2-[[2-[4-cyano-3-[[4-(3-methoxypropylamino)-6-(methylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonylamino]propanoic acid

2-[[2-[4-cyano-3-[[4-(3-methoxypropylamino)-6-(methylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonylamino]propanoic acid (PubChem CID 59207355) has the molecular formula C32H36N12O5S2 and a molecular weight of 732.85 g/mol. Its IUPAC name is 2-[[2-[4-cyano-3-[[4-(3-methoxypropylamino)-6-(methylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[4-cyano-3-[[4-(3-methoxypropylamino)-6-(methylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonylamino]propanoic acid
PubChem CID59207355
Molecular FormulaC32H36N12O5S2
Molecular Weight732.85 g/mol
Exact Mass732.24
IUPAC Name2-[[2-[4-cyano-3-[[4-(3-methoxypropylamino)-6-(methylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonylamino]propanoic acid
SMILESCNc1nc(Nc2c(C)cc(C)cc2C)nc(NCCCOC)c1/N=N/c1nn(-c2nc3cc(S(=O)(=O)NC(C)C(=O)O)ccc3s2)cc1C#N
InChIInChI=1S/C32H36N12O5S2/c1-17-12-18(2)25(19(3)13-17)37-31-38-28(34-5)26(29(39-31)35-10-7-11-49-6)40-41-27-21(15-33)16-44(42-27)32-36-23-14-22(8-9-24(23)50-32)51(47,48)43-20(4)30(45)46/h8-9,12-14,16,20,43H,7,10-11H2,1-6H3,(H,45,46)(H3,34,35,37,38,39)/b41-40+
InChIKeySDELHRFLRMXKRW-CDJCAARLSA-N
XLogP5.47
TPSA233.79 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500732.85
LogP ≤ 55.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 2-[[2-[4-cyano-3-[[4-(3-methoxypropylamino)-6-(methylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonylamino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-cyano-3-[[4-(3-methoxypropylamino)-6-(methylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonylamino]propanoic acid?
The IUPAC name of 2-[[2-[4-cyano-3-[[4-(3-methoxypropylamino)-6-(methylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonylamino]propanoic acid (CID 59207355) is 2-[[2-[4-cyano-3-[[4-(3-methoxypropylamino)-6-(methylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonylamino]propanoic acid.
What is the SMILES notation for 2-[[2-[4-cyano-3-[[4-(3-methoxypropylamino)-6-(methylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonylamino]propanoic acid?
The canonical SMILES for 2-[[2-[4-cyano-3-[[4-(3-methoxypropylamino)-6-(methylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonylamino]propanoic acid is CNc1nc(Nc2c(C)cc(C)cc2C)nc(NCCCOC)c1/N=N/c1nn(-c2nc3cc(S(=O)(=O)NC(C)C(=O)O)ccc3s2)cc1C#N.
What is the InChIKey of 2-[[2-[4-cyano-3-[[4-(3-methoxypropylamino)-6-(methylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonylamino]propanoic acid?
The InChIKey is SDELHRFLRMXKRW-CDJCAARLSA-N. The full InChI is InChI=1S/C32H36N12O5S2/c1-17-12-18(2)25(19(3)13-17)37-31-38-28(34-5)26(29(39-31)35-10-7-11-49-6)40-41-27-21(15-33)16-44(42-27)32-36-23-14-22(8-9-24(23)50-32)51(47,48)43-20(4)30(45)46/h8-9,12-14,16,20,43H,7,10-11H2,1-6H3,(H,45,46)(H3,34,35,37,38,39)/b41-40+.
What are the key properties of 2-[[2-[4-cyano-3-[[4-(3-methoxypropylamino)-6-(methylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonylamino]propanoic acid?
2-[[2-[4-cyano-3-[[4-(3-methoxypropylamino)-6-(methylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonylamino]propanoic acid has a molecular weight of 732.85 g/mol, XLogP of 5.47, 15 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-cyano-3-[[4-(3-methoxypropylamino)-6-(methylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonylamino]propanoic acid is sourced from PubChem (CID 59207355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).