N-[2-[[4-(4-ethylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(4-ethylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]amino]amino]ethyl]-5-(trifluoromethyl)pyridin-2-amine

C46H42F6N14 — CID 87779091

About N-[2-[[4-(4-ethylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(4-ethylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]amino]amino]ethyl]-5-(trifluoromethyl)pyridin-2-amine

N-[2-[[4-(4-ethylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(4-ethylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]amino]amino]ethyl]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 87779091) has the molecular formula C46H42F6N14 and a molecular weight of 904.93 g/mol. Its IUPAC name is N-[2-[[4-(4-ethylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(4-ethylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]amino]amino]ethyl]-5-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

• Compound Name: N-[2-[[4-(4-ethylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(4-ethylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]amino]amino]ethyl]-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 87779091
• Molecular Formula: C46H42F6N14
• Molecular Weight: 904.93 g/mol
• Exact Mass: 904.36
• IUPAC Name: N-[2-[[4-(4-ethylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(4-ethylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]amino]amino]ethyl]-5-(trifluoromethyl)pyridin-2-amine
• SMILES: CCc1ccc(-c2nc(N(CCNc3ccc(C(F)(F)F)cn3)N(CCNc3ccc(C(F)(F)F)cn3)c3ncc(-c4ncc[nH]4)c(-c4ccc(CC)cc4)n3)ncc2-c2ncc[nH]2)cc1
• InChI: InChI=1S/C46H42F6N14/c1-3-29-5-9-31(10-6-29)39-35(41-55-17-18-56-41)27-61-43(63-39)65(23-21-53-37-15-13-33(25-59-37)45(47,48)49)66(24-22-54-38-16-14-34(26-60-38)46(50,51)52)44-62-28-36(42-57-19-20-58-42)40(64-44)32-11-7-30(4-2)8-12-32/h5-20,25-28H,3-4,21-24H2,1-2H3,(H,53,59)(H,54,60)(H,55,56)(H,57,58)
• InChIKey: RDCVTNDWQDAXLK-UHFFFAOYSA-N
• XLogP: 9.79
• TPSA: 165.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	904.93
LogP ≤ 5	9.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(4-ethylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(4-ethylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]amino]amino]ethyl]-5-(trifluoromethyl)pyridin-2-amine?

The IUPAC name of N-[2-[[4-(4-ethylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(4-ethylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]amino]amino]ethyl]-5-(trifluoromethyl)pyridin-2-amine (CID 87779091) is N-[2-[[4-(4-ethylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(4-ethylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]amino]amino]ethyl]-5-(trifluoromethyl)pyridin-2-amine.

What is the SMILES notation for N-[2-[[4-(4-ethylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(4-ethylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]amino]amino]ethyl]-5-(trifluoromethyl)pyridin-2-amine?

The canonical SMILES for N-[2-[[4-(4-ethylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(4-ethylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]amino]amino]ethyl]-5-(trifluoromethyl)pyridin-2-amine is CCc1ccc(-c2nc(N(CCNc3ccc(C(F)(F)F)cn3)N(CCNc3ccc(C(F)(F)F)cn3)c3ncc(-c4ncc[nH]4)c(-c4ccc(CC)cc4)n3)ncc2-c2ncc[nH]2)cc1.

What is the InChIKey of N-[2-[[4-(4-ethylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(4-ethylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]amino]amino]ethyl]-5-(trifluoromethyl)pyridin-2-amine?

The InChIKey is RDCVTNDWQDAXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H42F6N14/c1-3-29-5-9-31(10-6-29)39-35(41-55-17-18-56-41)27-61-43(63-39)65(23-21-53-37-15-13-33(25-59-37)45(47,48)49)66(24-22-54-38-16-14-34(26-60-38)46(50,51)52)44-62-28-36(42-57-19-20-58-42)40(64-44)32-11-7-30(4-2)8-12-32/h5-20,25-28H,3-4,21-24H2,1-2H3,(H,53,59)(H,54,60)(H,55,56)(H,57,58).

What are the key properties of N-[2-[[4-(4-ethylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(4-ethylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]amino]amino]ethyl]-5-(trifluoromethyl)pyridin-2-amine?

N-[2-[[4-(4-ethylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(4-ethylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]amino]amino]ethyl]-5-(trifluoromethyl)pyridin-2-amine has a molecular weight of 904.93 g/mol, XLogP of 9.79, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-(4-ethylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(4-ethylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]amino]amino]ethyl]-5-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 87779091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).