4-amino-6-[4-[1-[1-(2H-azet-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide

C25H26F4N8O — CID 140689470

About 4-amino-6-[4-[1-[1-(2H-azet-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide

4-amino-6-[4-[1-[1-(2H-azet-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 140689470) has the molecular formula C25H26F4N8O and a molecular weight of 530.53 g/mol. Its IUPAC name is 4-amino-6-[4-[1-[1-(2H-azet-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-amino-6-[4-[1-[1-(2H-azet-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide
• PubChem CID: 140689470
• Molecular Formula: C25H26F4N8O
• Molecular Weight: 530.53 g/mol
• Exact Mass: 530.22
• IUPAC Name: 4-amino-6-[4-[1-[1-(2H-azet-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide
• SMILES: CC(N1C=CC1)n1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2C(N)=O)CC1
• InChI: InChI=1S/C25H26F4N8O/c1-14(35-7-2-8-35)37-12-19(16-3-4-18(26)17(11-16)25(27,28)29)34-23(37)15-5-9-36(10-6-15)24-20(22(31)38)21(30)32-13-33-24/h2-4,7,11-15H,5-6,8-10H2,1H3,(H2,31,38)(H2,30,32,33)
• InChIKey: WRHJHEUJDLQVRR-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 119.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.53
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-amino-6-[4-[1-[1-(2H-azet-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide?

The IUPAC name of 4-amino-6-[4-[1-[1-(2H-azet-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide (CID 140689470) is 4-amino-6-[4-[1-[1-(2H-azet-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide.

What is the SMILES notation for 4-amino-6-[4-[1-[1-(2H-azet-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide?

The canonical SMILES for 4-amino-6-[4-[1-[1-(2H-azet-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide is CC(N1C=CC1)n1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2C(N)=O)CC1.

What is the InChIKey of 4-amino-6-[4-[1-[1-(2H-azet-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide?

The InChIKey is WRHJHEUJDLQVRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26F4N8O/c1-14(35-7-2-8-35)37-12-19(16-3-4-18(26)17(11-16)25(27,28)29)34-23(37)15-5-9-36(10-6-15)24-20(22(31)38)21(30)32-13-33-24/h2-4,7,11-15H,5-6,8-10H2,1H3,(H2,31,38)(H2,30,32,33).

What are the key properties of 4-amino-6-[4-[1-[1-(2H-azet-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide?

4-amino-6-[4-[1-[1-(2H-azet-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 530.53 g/mol, XLogP of 3.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-6-[4-[1-[1-(2H-azet-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 140689470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).