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

C26H32F4N8O — CID 89450302

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

4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(2-methylpropylamino)ethyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 89450302) has the molecular formula C26H32F4N8O and a molecular weight of 548.59 g/mol. Its IUPAC name is 4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(2-methylpropylamino)ethyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(2-methylpropylamino)ethyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide
• PubChem CID: 89450302
• Molecular Formula: C26H32F4N8O
• Molecular Weight: 548.59 g/mol
• Exact Mass: 548.26
• IUPAC Name: 4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(2-methylpropylamino)ethyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide
• SMILES: CC(C)CNCCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2C(N)=O)CC1
• InChI: InChI=1S/C26H32F4N8O/c1-15(2)12-33-7-10-38-13-20(17-3-4-19(27)18(11-17)26(28,29)30)36-24(38)16-5-8-37(9-6-16)25-21(23(32)39)22(31)34-14-35-25/h3-4,11,13-16,33H,5-10,12H2,1-2H3,(H2,32,39)(H2,31,34,35)
• InChIKey: FCMPFDJGJGIJNQ-UHFFFAOYSA-N
• XLogP: 3.81
• TPSA: 127.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.59
LogP ≤ 5	3.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(2-methylpropylamino)ethyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide (CID 89450302) is 4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(2-methylpropylamino)ethyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide.

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

The canonical SMILES for 4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(2-methylpropylamino)ethyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide is CC(C)CNCCn1cc(-c2ccc(F)c(C(F)(F)F)c2)nc1C1CCN(c2ncnc(N)c2C(N)=O)CC1.

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

The InChIKey is FCMPFDJGJGIJNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F4N8O/c1-15(2)12-33-7-10-38-13-20(17-3-4-19(27)18(11-17)26(28,29)30)36-24(38)16-5-8-37(9-6-16)25-21(23(32)39)22(31)34-14-35-25/h3-4,11,13-16,33H,5-10,12H2,1-2H3,(H2,32,39)(H2,31,34,35).

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

4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(2-methylpropylamino)ethyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 548.59 g/mol, XLogP of 3.81, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-6-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-[2-(2-methylpropylamino)ethyl]imidazol-2-yl]piperidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 89450302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).