4-hydroxy-4-[5-[3-[[4-(3-methoxypropoxy)pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid

C25H30N4O5S — CID 67432211

About 4-hydroxy-4-[5-[3-[[4-(3-methoxypropoxy)pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid

4-hydroxy-4-[5-[3-[[4-(3-methoxypropoxy)pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid (PubChem CID 67432211) has the molecular formula C25H30N4O5S and a molecular weight of 498.61 g/mol. Its IUPAC name is 4-hydroxy-4-[5-[3-[[4-(3-methoxypropoxy)pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-hydroxy-4-[5-[3-[[4-(3-methoxypropoxy)pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
• PubChem CID: 67432211
• Molecular Formula: C25H30N4O5S
• Molecular Weight: 498.61 g/mol
• Exact Mass: 498.19
• IUPAC Name: 4-hydroxy-4-[5-[3-[[4-(3-methoxypropoxy)pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid
• SMILES: COCCCOc1ccnc(Nc2cc(C)cc(-c3cnc(C4(O)CCC(C(=O)O)CC4)s3)c2)n1
• InChI: InChI=1S/C25H30N4O5S/c1-16-12-18(20-15-27-23(35-20)25(32)7-4-17(5-8-25)22(30)31)14-19(13-16)28-24-26-9-6-21(29-24)34-11-3-10-33-2/h6,9,12-15,17,32H,3-5,7-8,10-11H2,1-2H3,(H,30,31)(H,26,28,29)
• InChIKey: YAAWDBSZQALZLV-UHFFFAOYSA-N
• XLogP: 4.53
• TPSA: 126.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.61
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[5-[3-[[4-(3-methoxypropoxy)pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?

The IUPAC name of 4-hydroxy-4-[5-[3-[[4-(3-methoxypropoxy)pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid (CID 67432211) is 4-hydroxy-4-[5-[3-[[4-(3-methoxypropoxy)pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid.

What is the SMILES notation for 4-hydroxy-4-[5-[3-[[4-(3-methoxypropoxy)pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?

The canonical SMILES for 4-hydroxy-4-[5-[3-[[4-(3-methoxypropoxy)pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid is COCCCOc1ccnc(Nc2cc(C)cc(-c3cnc(C4(O)CCC(C(=O)O)CC4)s3)c2)n1.

What is the InChIKey of 4-hydroxy-4-[5-[3-[[4-(3-methoxypropoxy)pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?

The InChIKey is YAAWDBSZQALZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O5S/c1-16-12-18(20-15-27-23(35-20)25(32)7-4-17(5-8-25)22(30)31)14-19(13-16)28-24-26-9-6-21(29-24)34-11-3-10-33-2/h6,9,12-15,17,32H,3-5,7-8,10-11H2,1-2H3,(H,30,31)(H,26,28,29).

What are the key properties of 4-hydroxy-4-[5-[3-[[4-(3-methoxypropoxy)pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid?

4-hydroxy-4-[5-[3-[[4-(3-methoxypropoxy)pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid has a molecular weight of 498.61 g/mol, XLogP of 4.53, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-4-[5-[3-[[4-(3-methoxypropoxy)pyrimidin-2-yl]amino]-5-methylphenyl]-1,3-thiazol-2-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 67432211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).