cis-(1R,4S)-4-[5-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid

C26H30N4O3S — CID 67249490

About cis-(1R,4S)-4-[5-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid

cis-(1R,4S)-4-[5-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid (PubChem CID 67249490) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is cis-(1R,4S)-4-[5-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1R,4S)-4-[5-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid
• PubChem CID: 67249490
• Molecular Formula: C26H30N4O3S
• Molecular Weight: 478.62 g/mol
• Exact Mass: 478.20
• IUPAC Name: cis-(1R,4S)-4-[5-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid
• SMILES: Cc1cc(Nc2nccc(C3CC3)n2)cc(-c2cnc([C@]3(O)CC[C@@H](C(=O)O)C(C)(C)C3)s2)c1
• InChI: InChI=1S/C26H30N4O3S/c1-15-10-17(12-18(11-15)29-24-27-9-7-20(30-24)16-4-5-16)21-13-28-23(34-21)26(33)8-6-19(22(31)32)25(2,3)14-26/h7,9-13,16,19,33H,4-6,8,14H2,1-3H3,(H,31,32)(H,27,29,30)/t19-,26-/m0/s1
• InChIKey: ZVZOQIBUXIQCSC-SIBVEZHUSA-N
• XLogP: 5.63
• TPSA: 108.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.62
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of cis-(1R,4S)-4-[5-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid?

The IUPAC name of cis-(1R,4S)-4-[5-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid (CID 67249490) is cis-(1R,4S)-4-[5-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid.

What is the SMILES notation for cis-(1R,4S)-4-[5-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid?

The canonical SMILES for cis-(1R,4S)-4-[5-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid is Cc1cc(Nc2nccc(C3CC3)n2)cc(-c2cnc([C@]3(O)CC[C@@H](C(=O)O)C(C)(C)C3)s2)c1.

What is the InChIKey of cis-(1R,4S)-4-[5-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid?

The InChIKey is ZVZOQIBUXIQCSC-SIBVEZHUSA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-15-10-17(12-18(11-15)29-24-27-9-7-20(30-24)16-4-5-16)21-13-28-23(34-21)26(33)8-6-19(22(31)32)25(2,3)14-26/h7,9-13,16,19,33H,4-6,8,14H2,1-3H3,(H,31,32)(H,27,29,30)/t19-,26-/m0/s1.

What are the key properties of cis-(1R,4S)-4-[5-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid?

cis-(1R,4S)-4-[5-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 478.62 g/mol, XLogP of 5.63, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1R,4S)-4-[5-[3-[(4-cyclopropylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 67249490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).