3-[[5-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-3-yl]diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]propanoic acid

C27H32N12O3S — CID 59207451

About 3-[[5-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-3-yl]diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]propanoic acid

3-[[5-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-3-yl]diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]propanoic acid (PubChem CID 59207451) has the molecular formula C27H32N12O3S and a molecular weight of 604.70 g/mol. Its IUPAC name is 3-[[5-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-3-yl]diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: 3-[[5-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-3-yl]diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]propanoic acid
• PubChem CID: 59207451
• Molecular Formula: C27H32N12O3S
• Molecular Weight: 604.70 g/mol
• Exact Mass: 604.24
• IUPAC Name: 3-[[5-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-3-yl]diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]propanoic acid
• SMILES: COCC(C)Nc1nc(Nc2c(C)cc(C)cc2C)nc(NCCC(=O)O)c1/N=N/c1nn(-c2nc(C)ns2)cc1C#N
• InChI: InChI=1S/C27H32N12O3S/c1-14-9-15(2)21(16(3)10-14)32-26-33-24(29-8-7-20(40)41)22(25(34-26)30-17(4)13-42-6)35-36-23-19(11-28)12-39(37-23)27-31-18(5)38-43-27/h9-10,12,17H,7-8,13H2,1-6H3,(H,40,41)(H3,29,30,32,33,34)/b36-35+
• InChIKey: ZYOZBHBXBYZXCH-ULDVOPSXSA-N
• XLogP: 5.11
• TPSA: 200.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	604.70
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-3-yl]diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]propanoic acid?

The IUPAC name of 3-[[5-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-3-yl]diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]propanoic acid (CID 59207451) is 3-[[5-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-3-yl]diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]propanoic acid.

What is the SMILES notation for 3-[[5-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-3-yl]diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]propanoic acid?

The canonical SMILES for 3-[[5-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-3-yl]diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]propanoic acid is COCC(C)Nc1nc(Nc2c(C)cc(C)cc2C)nc(NCCC(=O)O)c1/N=N/c1nn(-c2nc(C)ns2)cc1C#N.

What is the InChIKey of 3-[[5-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-3-yl]diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]propanoic acid?

The InChIKey is ZYOZBHBXBYZXCH-ULDVOPSXSA-N. The full InChI is InChI=1S/C27H32N12O3S/c1-14-9-15(2)21(16(3)10-14)32-26-33-24(29-8-7-20(40)41)22(25(34-26)30-17(4)13-42-6)35-36-23-19(11-28)12-39(37-23)27-31-18(5)38-43-27/h9-10,12,17H,7-8,13H2,1-6H3,(H,40,41)(H3,29,30,32,33,34)/b36-35+.

What are the key properties of 3-[[5-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-3-yl]diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]propanoic acid?

3-[[5-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-3-yl]diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 604.70 g/mol, XLogP of 5.11, 13 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-3-yl]diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 59207451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).