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

C23H26N4O3S — CID 67432194

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

(1R,2S,4S)-4-hydroxy-2-methyl-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 67432194) has the molecular formula C23H26N4O3S and a molecular weight of 438.55 g/mol. Its IUPAC name is (1R,2S,4S)-4-hydroxy-2-methyl-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2S,4S)-4-hydroxy-2-methyl-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 67432194
• Molecular Formula: C23H26N4O3S
• Molecular Weight: 438.55 g/mol
• Exact Mass: 438.17
• IUPAC Name: (1R,2S,4S)-4-hydroxy-2-methyl-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
• SMILES: Cc1cc(Nc2nccc(C)n2)cc(-c2cnc([C@]3(O)CC[C@@H](C(=O)O)[C@@H](C)C3)s2)c1
• InChI: InChI=1S/C23H26N4O3S/c1-13-8-16(10-17(9-13)27-22-24-7-5-15(3)26-22)19-12-25-21(31-19)23(30)6-4-18(20(28)29)14(2)11-23/h5,7-10,12,14,18,30H,4,6,11H2,1-3H3,(H,28,29)(H,24,26,27)/t14-,18+,23-/m0/s1
• InChIKey: ZAPPHNSQVPPBRM-IJRIMCCZSA-N
• XLogP: 4.67
• TPSA: 108.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.55
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (1R,2S,4S)-4-hydroxy-2-methyl-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid (CID 67432194) is (1R,2S,4S)-4-hydroxy-2-methyl-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid.

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

The canonical SMILES for (1R,2S,4S)-4-hydroxy-2-methyl-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid is Cc1cc(Nc2nccc(C)n2)cc(-c2cnc([C@]3(O)CC[C@@H](C(=O)O)[C@@H](C)C3)s2)c1.

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

The InChIKey is ZAPPHNSQVPPBRM-IJRIMCCZSA-N. The full InChI is InChI=1S/C23H26N4O3S/c1-13-8-16(10-17(9-13)27-22-24-7-5-15(3)26-22)19-12-25-21(31-19)23(30)6-4-18(20(28)29)14(2)11-23/h5,7-10,12,14,18,30H,4,6,11H2,1-3H3,(H,28,29)(H,24,26,27)/t14-,18+,23-/m0/s1.

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

(1R,2S,4S)-4-hydroxy-2-methyl-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 438.55 g/mol, XLogP of 4.67, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,4S)-4-hydroxy-2-methyl-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67432194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).