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

C27H32N4O4S — CID 67248982

About cis-(1S,4R)-4-[5-[3-[[4-[(R)-cyclopropyl(hydroxy)methyl]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-[(R)-cyclopropyl(hydroxy)methyl]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid (PubChem CID 67248982) has the molecular formula C27H32N4O4S and a molecular weight of 508.64 g/mol. Its IUPAC name is cis-(1S,4R)-4-[5-[3-[[4-[(R)-cyclopropyl(hydroxy)methyl]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-[(R)-cyclopropyl(hydroxy)methyl]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid
• PubChem CID: 67248982
• Molecular Formula: C27H32N4O4S
• Molecular Weight: 508.64 g/mol
• Exact Mass: 508.21
• IUPAC Name: cis-(1S,4R)-4-[5-[3-[[4-[(R)-cyclopropyl(hydroxy)methyl]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid
• SMILES: Cc1cc(Nc2nccc([C@H](O)C3CC3)n2)cc(-c2cnc([C@@]3(O)CC[C@H](C(=O)O)C(C)(C)C3)s2)c1
• InChI: InChI=1S/C27H32N4O4S/c1-15-10-17(12-18(11-15)30-25-28-9-7-20(31-25)22(32)16-4-5-16)21-13-29-24(36-21)27(35)8-6-19(23(33)34)26(2,3)14-27/h7,9-13,16,19,22,32,35H,4-6,8,14H2,1-3H3,(H,33,34)(H,28,30,31)/t19-,22-,27-/m1/s1
• InChIKey: RWEWSVRZFYHMFY-RAKYAITLSA-N
• XLogP: 5.19
• TPSA: 128.46 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	508.64
LogP ≤ 5	5.19
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-[(R)-cyclopropyl(hydroxy)methyl]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-[(R)-cyclopropyl(hydroxy)methyl]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid (CID 67248982) is cis-(1S,4R)-4-[5-[3-[[4-[(R)-cyclopropyl(hydroxy)methyl]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-[(R)-cyclopropyl(hydroxy)methyl]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-[(R)-cyclopropyl(hydroxy)methyl]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid is Cc1cc(Nc2nccc([C@H](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-[(R)-cyclopropyl(hydroxy)methyl]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid?

The InChIKey is RWEWSVRZFYHMFY-RAKYAITLSA-N. The full InChI is InChI=1S/C27H32N4O4S/c1-15-10-17(12-18(11-15)30-25-28-9-7-20(31-25)22(32)16-4-5-16)21-13-29-24(36-21)27(35)8-6-19(23(33)34)26(2,3)14-27/h7,9-13,16,19,22,32,35H,4-6,8,14H2,1-3H3,(H,33,34)(H,28,30,31)/t19-,22-,27-/m1/s1.

What are the key properties of cis-(1S,4R)-4-[5-[3-[[4-[(R)-cyclopropyl(hydroxy)methyl]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-[(R)-cyclopropyl(hydroxy)methyl]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid has a molecular weight of 508.64 g/mol, XLogP of 5.19, 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-[(R)-cyclopropyl(hydroxy)methyl]pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylic acid is sourced from PubChem (CID 67248982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).