5-ethoxy-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(propan-2-ylamino)ethyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine

C26H33F4N7O — CID 71516764

About 5-ethoxy-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(propan-2-ylamino)ethyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine

5-ethoxy-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(propan-2-ylamino)ethyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine (PubChem CID 71516764) has the molecular formula C26H33F4N7O and a molecular weight of 535.59 g/mol. Its IUPAC name is 5-ethoxy-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(propan-2-ylamino)ethyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-ethoxy-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(propan-2-ylamino)ethyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine
• PubChem CID: 71516764
• Molecular Formula: C26H33F4N7O
• Molecular Weight: 535.59 g/mol
• Exact Mass: 535.27
• IUPAC Name: 5-ethoxy-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(propan-2-ylamino)ethyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine
• SMILES: CCOc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CCNC(C)C)CC1
• InChI: InChI=1S/C26H33F4N7O/c1-4-38-22-23(31)33-15-34-25(22)36-10-7-17(8-11-36)24-35-21(14-37(24)12-9-32-16(2)3)18-5-6-20(27)19(13-18)26(28,29)30/h5-6,13-17,32H,4,7-12H2,1-3H3,(H2,31,33,34)
• InChIKey: MGYJNZHGAIGKBJ-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 94.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.59
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(propan-2-ylamino)ethyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?

The IUPAC name of 5-ethoxy-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(propan-2-ylamino)ethyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine (CID 71516764) is 5-ethoxy-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(propan-2-ylamino)ethyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine.

What is the SMILES notation for 5-ethoxy-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(propan-2-ylamino)ethyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?

The canonical SMILES for 5-ethoxy-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(propan-2-ylamino)ethyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine is CCOc1c(N)ncnc1N1CCC(c2nc(-c3ccc(F)c(C(F)(F)F)c3)cn2CCNC(C)C)CC1.

What is the InChIKey of 5-ethoxy-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(propan-2-ylamino)ethyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?

The InChIKey is MGYJNZHGAIGKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F4N7O/c1-4-38-22-23(31)33-15-34-25(22)36-10-7-17(8-11-36)24-35-21(14-37(24)12-9-32-16(2)3)18-5-6-20(27)19(13-18)26(28,29)30/h5-6,13-17,32H,4,7-12H2,1-3H3,(H2,31,33,34).

What are the key properties of 5-ethoxy-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(propan-2-ylamino)ethyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine?

5-ethoxy-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(propan-2-ylamino)ethyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine has a molecular weight of 535.59 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethoxy-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(propan-2-ylamino)ethyl]imidazol-2-yl]piperidin-1-yl]pyrimidin-4-amine is sourced from PubChem (CID 71516764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).