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

C28H34N4O4S — CID 67430696

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

cis-(1S,4R)-4-[5-[3-[[4-(1-cyclopropyl-1-hydroxyethyl)pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid (PubChem CID 67430696) has the molecular formula C28H34N4O4S and a molecular weight of 522.67 g/mol. Its IUPAC name is cis-(1S,4R)-4-[5-[3-[[4-(1-cyclopropyl-1-hydroxyethyl)pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: cis-(1S,4R)-4-[5-[3-[[4-(1-cyclopropyl-1-hydroxyethyl)pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid
• PubChem CID: 67430696
• Molecular Formula: C28H34N4O4S
• Molecular Weight: 522.67 g/mol
• Exact Mass: 522.23
• IUPAC Name: cis-(1S,4R)-4-[5-[3-[[4-(1-cyclopropyl-1-hydroxyethyl)pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid
• SMILES: Cc1cc(Nc2nccc(C(C)(O)C3CC3)n2)cc(-c2cnc([C@@]3(O)CC[C@H](C(=O)O)C(C)(C)C3)s2)c1
• InChI: InChI=1S/C28H34N4O4S/c1-16-11-17(13-19(12-16)31-25-29-10-8-22(32-25)27(4,35)18-5-6-18)21-14-30-24(37-21)28(36)9-7-20(23(33)34)26(2,3)15-28/h8,10-14,18,20,35-36H,5-7,9,15H2,1-4H3,(H,33,34)(H,29,31,32)/t20-,27?,28-/m1/s1
• InChIKey: OLCAIXIZVZGVNI-JOQKKENWSA-N
• XLogP: 5.37
• TPSA: 128.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.67
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of cis-(1S,4R)-4-[5-[3-[[4-(1-cyclopropyl-1-hydroxyethyl)pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid (CID 67430696) is cis-(1S,4R)-4-[5-[3-[[4-(1-cyclopropyl-1-hydroxyethyl)pyrimidin-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-(1S,4R)-4-[5-[3-[[4-(1-cyclopropyl-1-hydroxyethyl)pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid?

The canonical SMILES for cis-(1S,4R)-4-[5-[3-[[4-(1-cyclopropyl-1-hydroxyethyl)pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid is Cc1cc(Nc2nccc(C(C)(O)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-(1S,4R)-4-[5-[3-[[4-(1-cyclopropyl-1-hydroxyethyl)pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid?

The InChIKey is OLCAIXIZVZGVNI-JOQKKENWSA-N. The full InChI is InChI=1S/C28H34N4O4S/c1-16-11-17(13-19(12-16)31-25-29-10-8-22(32-25)27(4,35)18-5-6-18)21-14-30-24(37-21)28(36)9-7-20(23(33)34)26(2,3)15-28/h8,10-14,18,20,35-36H,5-7,9,15H2,1-4H3,(H,33,34)(H,29,31,32)/t20-,27?,28-/m1/s1.

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

cis-(1S,4R)-4-[5-[3-[[4-(1-cyclopropyl-1-hydroxyethyl)pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 522.67 g/mol, XLogP of 5.37, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cis-(1S,4R)-4-[5-[3-[[4-(1-cyclopropyl-1-hydroxyethyl)pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 67430696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).