cis-methyl (1S,4R)-4-[5-[3-[(4-ethenylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate

C26H30N4O3S — CID 67432572

About cis-methyl (1S,4R)-4-[5-[3-[(4-ethenylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate

cis-methyl (1S,4R)-4-[5-[3-[(4-ethenylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate (PubChem CID 67432572) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is cis-methyl (1S,4R)-4-[5-[3-[(4-ethenylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: cis-methyl (1S,4R)-4-[5-[3-[(4-ethenylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate
• PubChem CID: 67432572
• Molecular Formula: C26H30N4O3S
• Molecular Weight: 478.62 g/mol
• Exact Mass: 478.20
• IUPAC Name: cis-methyl (1S,4R)-4-[5-[3-[(4-ethenylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate
• SMILES: C=Cc1ccnc(Nc2cc(C)cc(-c3cnc([C@@]4(O)CC[C@H](C(=O)OC)C(C)(C)C4)s3)c2)n1
• InChI: InChI=1S/C26H30N4O3S/c1-6-18-8-10-27-24(29-18)30-19-12-16(2)11-17(13-19)21-14-28-23(34-21)26(32)9-7-20(22(31)33-5)25(3,4)15-26/h6,8,10-14,20,32H,1,7,9,15H2,2-5H3,(H,27,29,30)/t20-,26-/m1/s1
• InChIKey: WRSGGBNKADPJDS-FQRUVTKNSA-N
• XLogP: 5.48
• TPSA: 97.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.62
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of cis-methyl (1S,4R)-4-[5-[3-[(4-ethenylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate (CID 67432572) is cis-methyl (1S,4R)-4-[5-[3-[(4-ethenylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate.

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

The canonical SMILES for cis-methyl (1S,4R)-4-[5-[3-[(4-ethenylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate is C=Cc1ccnc(Nc2cc(C)cc(-c3cnc([C@@]4(O)CC[C@H](C(=O)OC)C(C)(C)C4)s3)c2)n1.

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

The InChIKey is WRSGGBNKADPJDS-FQRUVTKNSA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-6-18-8-10-27-24(29-18)30-19-12-16(2)11-17(13-19)21-14-28-23(34-21)26(32)9-7-20(22(31)33-5)25(3,4)15-26/h6,8,10-14,20,32H,1,7,9,15H2,2-5H3,(H,27,29,30)/t20-,26-/m1/s1.

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

cis-methyl (1S,4R)-4-[5-[3-[(4-ethenylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate has a molecular weight of 478.62 g/mol, XLogP of 5.48, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-methyl (1S,4R)-4-[5-[3-[(4-ethenylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate is sourced from PubChem (CID 67432572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).