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

C24H28N4O3S — CID 70892404

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

(1R,2R,4R,5R)-4-hydroxy-2,5-dimethyl-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 70892404) has the molecular formula C24H28N4O3S and a molecular weight of 452.58 g/mol. Its IUPAC name is (1R,2R,4R,5R)-4-hydroxy-2,5-dimethyl-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,2R,4R,5R)-4-hydroxy-2,5-dimethyl-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 70892404
• Molecular Formula: C24H28N4O3S
• Molecular Weight: 452.58 g/mol
• Exact Mass: 452.19
• IUPAC Name: (1R,2R,4R,5R)-4-hydroxy-2,5-dimethyl-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)C[C@@H](C)[C@H](C(=O)O)C[C@H]3C)s2)c1
• InChI: InChI=1S/C24H28N4O3S/c1-13-7-17(10-18(8-13)28-23-25-6-5-16(4)27-23)20-12-26-22(32-20)24(31)11-14(2)19(21(29)30)9-15(24)3/h5-8,10,12,14-15,19,31H,9,11H2,1-4H3,(H,29,30)(H,25,27,28)/t14-,15-,19-,24-/m1/s1
• InChIKey: SVMDAWJZKBWHIG-NGBFXSCGSA-N
• XLogP: 4.91
• TPSA: 108.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	452.58
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,5R)-4-hydroxy-2,5-dimethyl-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,2R,4R,5R)-4-hydroxy-2,5-dimethyl-4-[5-[3-methyl-5-[(4-methylpyrimidin-2-yl)amino]phenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid (CID 70892404) is (1R,2R,4R,5R)-4-hydroxy-2,5-dimethyl-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,2R,4R,5R)-4-hydroxy-2,5-dimethyl-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,2R,4R,5R)-4-hydroxy-2,5-dimethyl-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)C[C@@H](C)[C@H](C(=O)O)C[C@H]3C)s2)c1.

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

The InChIKey is SVMDAWJZKBWHIG-NGBFXSCGSA-N. The full InChI is InChI=1S/C24H28N4O3S/c1-13-7-17(10-18(8-13)28-23-25-6-5-16(4)27-23)20-12-26-22(32-20)24(31)11-14(2)19(21(29)30)9-15(24)3/h5-8,10,12,14-15,19,31H,9,11H2,1-4H3,(H,29,30)(H,25,27,28)/t14-,15-,19-,24-/m1/s1.

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

(1R,2R,4R,5R)-4-hydroxy-2,5-dimethyl-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 452.58 g/mol, XLogP of 4.91, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2R,4R,5R)-4-hydroxy-2,5-dimethyl-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 70892404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).