2-[[4-[2-[(1-benzylpyrazol-4-yl)methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride

C26H31ClN6O2S2 — CID 67397592

About 2-[[4-[2-[(1-benzylpyrazol-4-yl)methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride

2-[[4-[2-[(1-benzylpyrazol-4-yl)methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride (PubChem CID 67397592) has the molecular formula C26H31ClN6O2S2 and a molecular weight of 559.16 g/mol. Its IUPAC name is 2-[[4-[2-[(1-benzylpyrazol-4-yl)methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[[4-[2-[(1-benzylpyrazol-4-yl)methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride
• PubChem CID: 67397592
• Molecular Formula: C26H31ClN6O2S2
• Molecular Weight: 559.16 g/mol
• Exact Mass: 558.16
• IUPAC Name: 2-[[4-[2-[(1-benzylpyrazol-4-yl)methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride
• SMILES: CCc1cnc(N(CCc2csc(SC(C)(C)C(=O)O)n2)Cc2cnn(Cc3ccccc3)c2)nc1.Cl
• InChI: InChI=1S/C26H30N6O2S2.ClH/c1-4-19-12-27-24(28-13-19)31(11-10-22-18-35-25(30-22)36-26(2,3)23(33)34)15-21-14-29-32(17-21)16-20-8-6-5-7-9-20;/h5-9,12-14,17-18H,4,10-11,15-16H2,1-3H3,(H,33,34);1H
• InChIKey: DYYPAPURIJMTOY-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 97.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.16
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-[(1-benzylpyrazol-4-yl)methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride?

The IUPAC name of 2-[[4-[2-[(1-benzylpyrazol-4-yl)methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride (CID 67397592) is 2-[[4-[2-[(1-benzylpyrazol-4-yl)methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride.

What is the SMILES notation for 2-[[4-[2-[(1-benzylpyrazol-4-yl)methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride?

The canonical SMILES for 2-[[4-[2-[(1-benzylpyrazol-4-yl)methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride is CCc1cnc(N(CCc2csc(SC(C)(C)C(=O)O)n2)Cc2cnn(Cc3ccccc3)c2)nc1.Cl.

What is the InChIKey of 2-[[4-[2-[(1-benzylpyrazol-4-yl)methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride?

The InChIKey is DYYPAPURIJMTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O2S2.ClH/c1-4-19-12-27-24(28-13-19)31(11-10-22-18-35-25(30-22)36-26(2,3)23(33)34)15-21-14-29-32(17-21)16-20-8-6-5-7-9-20;/h5-9,12-14,17-18H,4,10-11,15-16H2,1-3H3,(H,33,34);1H.

What are the key properties of 2-[[4-[2-[(1-benzylpyrazol-4-yl)methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride?

2-[[4-[2-[(1-benzylpyrazol-4-yl)methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride has a molecular weight of 559.16 g/mol, XLogP of 5.37, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-[(1-benzylpyrazol-4-yl)methyl-(5-ethylpyrimidin-2-yl)amino]ethyl]-1,3-thiazol-2-yl]sulfanyl]-2-methylpropanoic acid;hydrochloride is sourced from PubChem (CID 67397592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).