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

C34H40N12O5S2 — CID 59002543

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

2-[[2-[4-cyano-5-ethyl-3-[[4-(3-methoxypropylamino)-2-(methylamino)-6-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-methylamino]acetic acid (PubChem CID 59002543) has the molecular formula C34H40N12O5S2 and a molecular weight of 760.91 g/mol. Its IUPAC name is 2-[[2-[4-cyano-5-ethyl-3-[[4-(3-methoxypropylamino)-2-(methylamino)-6-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-methylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[[2-[4-cyano-5-ethyl-3-[[4-(3-methoxypropylamino)-2-(methylamino)-6-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-methylamino]acetic acid
• PubChem CID: 59002543
• Molecular Formula: C34H40N12O5S2
• Molecular Weight: 760.91 g/mol
• Exact Mass: 760.27
• IUPAC Name: 2-[[2-[4-cyano-5-ethyl-3-[[4-(3-methoxypropylamino)-2-(methylamino)-6-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-methylamino]acetic acid
• SMILES: CCc1c(C#N)c(/N=N/c2c(NCCCOC)nc(NC)nc2Nc2c(C)cc(C)cc2C)nn1-c1nc2cc(S(=O)(=O)N(C)CC(=O)O)ccc2s1
• InChI: InChI=1S/C34H40N12O5S2/c1-8-25-23(17-35)30(44-46(25)34-38-24-16-22(10-11-26(24)52-34)53(49,50)45(6)18-27(47)48)43-42-29-31(37-12-9-13-51-7)40-33(36-5)41-32(29)39-28-20(3)14-19(2)15-21(28)4/h10-11,14-16H,8-9,12-13,18H2,1-7H3,(H,47,48)(H3,36,37,39,40,41)/b43-42+
• InChIKey: BYKXVZVTBQXPKX-HBSCQBRPSA-N
• XLogP: 5.99
• TPSA: 225.00 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.91
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-cyano-5-ethyl-3-[[4-(3-methoxypropylamino)-2-(methylamino)-6-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-methylamino]acetic acid?

The IUPAC name of 2-[[2-[4-cyano-5-ethyl-3-[[4-(3-methoxypropylamino)-2-(methylamino)-6-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-methylamino]acetic acid (CID 59002543) is 2-[[2-[4-cyano-5-ethyl-3-[[4-(3-methoxypropylamino)-2-(methylamino)-6-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-methylamino]acetic acid.

What is the SMILES notation for 2-[[2-[4-cyano-5-ethyl-3-[[4-(3-methoxypropylamino)-2-(methylamino)-6-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-methylamino]acetic acid?

The canonical SMILES for 2-[[2-[4-cyano-5-ethyl-3-[[4-(3-methoxypropylamino)-2-(methylamino)-6-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-methylamino]acetic acid is CCc1c(C#N)c(/N=N/c2c(NCCCOC)nc(NC)nc2Nc2c(C)cc(C)cc2C)nn1-c1nc2cc(S(=O)(=O)N(C)CC(=O)O)ccc2s1.

What is the InChIKey of 2-[[2-[4-cyano-5-ethyl-3-[[4-(3-methoxypropylamino)-2-(methylamino)-6-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-methylamino]acetic acid?

The InChIKey is BYKXVZVTBQXPKX-HBSCQBRPSA-N. The full InChI is InChI=1S/C34H40N12O5S2/c1-8-25-23(17-35)30(44-46(25)34-38-24-16-22(10-11-26(24)52-34)53(49,50)45(6)18-27(47)48)43-42-29-31(37-12-9-13-51-7)40-33(36-5)41-32(29)39-28-20(3)14-19(2)15-21(28)4/h10-11,14-16H,8-9,12-13,18H2,1-7H3,(H,47,48)(H3,36,37,39,40,41)/b43-42+.

What are the key properties of 2-[[2-[4-cyano-5-ethyl-3-[[4-(3-methoxypropylamino)-2-(methylamino)-6-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-methylamino]acetic acid?

2-[[2-[4-cyano-5-ethyl-3-[[4-(3-methoxypropylamino)-2-(methylamino)-6-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-methylamino]acetic acid has a molecular weight of 760.91 g/mol, XLogP of 5.99, 16 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[4-cyano-5-ethyl-3-[[4-(3-methoxypropylamino)-2-(methylamino)-6-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-methylamino]acetic acid is sourced from PubChem (CID 59002543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).