4-[3,4-dihydroxy-3-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]butyl]cyclohexane-1-carboxylic acid

C26H32N4O4S — CID 70982610

About 4-[3,4-dihydroxy-3-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]butyl]cyclohexane-1-carboxylic acid

4-[3,4-dihydroxy-3-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]butyl]cyclohexane-1-carboxylic acid (PubChem CID 70982610) has the molecular formula C26H32N4O4S and a molecular weight of 496.63 g/mol. Its IUPAC name is 4-[3,4-dihydroxy-3-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]butyl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[3,4-dihydroxy-3-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]butyl]cyclohexane-1-carboxylic acid
• PubChem CID: 70982610
• Molecular Formula: C26H32N4O4S
• Molecular Weight: 496.63 g/mol
• Exact Mass: 496.21
• IUPAC Name: 4-[3,4-dihydroxy-3-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]butyl]cyclohexane-1-carboxylic acid
• SMILES: Cc1cc(Nc2nccc(C)n2)cc(-c2cnc(C(O)(CO)CCC3CCC(C(=O)O)CC3)s2)c1
• InChI: InChI=1S/C26H32N4O4S/c1-16-11-20(13-21(12-16)30-25-27-10-8-17(2)29-25)22-14-28-24(35-22)26(34,15-31)9-7-18-3-5-19(6-4-18)23(32)33/h8,10-14,18-19,31,34H,3-7,9,15H2,1-2H3,(H,32,33)(H,27,29,30)
• InChIKey: DDMUAZJAMWHORR-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 128.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.63
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3,4-dihydroxy-3-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]butyl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-[3,4-dihydroxy-3-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]butyl]cyclohexane-1-carboxylic acid (CID 70982610) is 4-[3,4-dihydroxy-3-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]butyl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-[3,4-dihydroxy-3-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]butyl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-[3,4-dihydroxy-3-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]butyl]cyclohexane-1-carboxylic acid is Cc1cc(Nc2nccc(C)n2)cc(-c2cnc(C(O)(CO)CCC3CCC(C(=O)O)CC3)s2)c1.

What is the InChIKey of 4-[3,4-dihydroxy-3-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]butyl]cyclohexane-1-carboxylic acid?

The InChIKey is DDMUAZJAMWHORR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O4S/c1-16-11-20(13-21(12-16)30-25-27-10-8-17(2)29-25)22-14-28-24(35-22)26(34,15-31)9-7-18-3-5-19(6-4-18)23(32)33/h8,10-14,18-19,31,34H,3-7,9,15H2,1-2H3,(H,32,33)(H,27,29,30).

What are the key properties of 4-[3,4-dihydroxy-3-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]butyl]cyclohexane-1-carboxylic acid?

4-[3,4-dihydroxy-3-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]butyl]cyclohexane-1-carboxylic acid has a molecular weight of 496.63 g/mol, XLogP of 4.81, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,4-dihydroxy-3-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]butyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 70982610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).