4-(3,5-dimethoxyphenyl)-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-oxazol-2-amine

C29H33FN6O6S — CID 58377201

About 4-(3,5-dimethoxyphenyl)-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-oxazol-2-amine

4-(3,5-dimethoxyphenyl)-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-oxazol-2-amine (PubChem CID 58377201) has the molecular formula C29H33FN6O6S and a molecular weight of 612.68 g/mol. Its IUPAC name is 4-(3,5-dimethoxyphenyl)-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-oxazol-2-amine.

Molecular Properties

• Compound Name: 4-(3,5-dimethoxyphenyl)-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-oxazol-2-amine
• PubChem CID: 58377201
• Molecular Formula: C29H33FN6O6S
• Molecular Weight: 612.68 g/mol
• Exact Mass: 612.22
• IUPAC Name: 4-(3,5-dimethoxyphenyl)-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-oxazol-2-amine
• SMILES: COc1cc(OC)cc(-c2nc(N)oc2-c2ccnc(Nc3ccc(OC4CCN(CCS(C)(=O)=O)CC4)c(F)c3)n2)c1
• InChI: InChI=1S/C29H33FN6O6S/c1-39-21-14-18(15-22(17-21)40-2)26-27(42-28(31)35-26)24-6-9-32-29(34-24)33-19-4-5-25(23(30)16-19)41-20-7-10-36(11-8-20)12-13-43(3,37)38/h4-6,9,14-17,20H,7-8,10-13H2,1-3H3,(H2,31,35)(H,32,33,34)
• InChIKey: JZKZGLCAGAHYFI-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 154.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.68
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethoxyphenyl)-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-oxazol-2-amine?

The IUPAC name of 4-(3,5-dimethoxyphenyl)-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-oxazol-2-amine (CID 58377201) is 4-(3,5-dimethoxyphenyl)-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-oxazol-2-amine.

What is the SMILES notation for 4-(3,5-dimethoxyphenyl)-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-oxazol-2-amine?

The canonical SMILES for 4-(3,5-dimethoxyphenyl)-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-oxazol-2-amine is COc1cc(OC)cc(-c2nc(N)oc2-c2ccnc(Nc3ccc(OC4CCN(CCS(C)(=O)=O)CC4)c(F)c3)n2)c1.

What is the InChIKey of 4-(3,5-dimethoxyphenyl)-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-oxazol-2-amine?

The InChIKey is JZKZGLCAGAHYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33FN6O6S/c1-39-21-14-18(15-22(17-21)40-2)26-27(42-28(31)35-26)24-6-9-32-29(34-24)33-19-4-5-25(23(30)16-19)41-20-7-10-36(11-8-20)12-13-43(3,37)38/h4-6,9,14-17,20H,7-8,10-13H2,1-3H3,(H2,31,35)(H,32,33,34).

What are the key properties of 4-(3,5-dimethoxyphenyl)-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-oxazol-2-amine?

4-(3,5-dimethoxyphenyl)-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-oxazol-2-amine has a molecular weight of 612.68 g/mol, XLogP of 4.17, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,5-dimethoxyphenyl)-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-1,3-oxazol-2-amine is sourced from PubChem (CID 58377201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).