methyl 4-[5-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate

C25H29FN4O3S — CID 67250082

About methyl 4-[5-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate

methyl 4-[5-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate (PubChem CID 67250082) has the molecular formula C25H29FN4O3S and a molecular weight of 484.60 g/mol. Its IUPAC name is methyl 4-[5-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[5-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate
• PubChem CID: 67250082
• Molecular Formula: C25H29FN4O3S
• Molecular Weight: 484.60 g/mol
• Exact Mass: 484.19
• IUPAC Name: methyl 4-[5-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate
• SMILES: COC(=O)C1CCC(O)(c2ncc(-c3cc(C)cc(Nc4ncc(F)c(C)n4)c3)s2)CC1(C)C
• InChI: InChI=1S/C25H29FN4O3S/c1-14-8-16(10-17(9-14)30-23-28-11-19(26)15(2)29-23)20-12-27-22(34-20)25(32)7-6-18(21(31)33-5)24(3,4)13-25/h8-12,18,32H,6-7,13H2,1-5H3,(H,28,29,30)
• InChIKey: SYGYUUPOQHKPQS-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 97.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.60
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 4-[5-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate (CID 67250082) is methyl 4-[5-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate.

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

The canonical SMILES for methyl 4-[5-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate is COC(=O)C1CCC(O)(c2ncc(-c3cc(C)cc(Nc4ncc(F)c(C)n4)c3)s2)CC1(C)C.

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

The InChIKey is SYGYUUPOQHKPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O3S/c1-14-8-16(10-17(9-14)30-23-28-11-19(26)15(2)29-23)20-12-27-22(34-20)25(32)7-6-18(21(31)33-5)24(3,4)13-25/h8-12,18,32H,6-7,13H2,1-5H3,(H,28,29,30).

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

methyl 4-[5-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate has a molecular weight of 484.60 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[5-[3-[(5-fluoro-4-methylpyrimidin-2-yl)amino]-5-methylphenyl]-1,3-thiazol-2-yl]-4-hydroxy-2,2-dimethylcyclohexane-1-carboxylate is sourced from PubChem (CID 67250082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).