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

C44H36Cl2F6N14 — CID 87779061

About N-[2-[[4-(4-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(4-chloro-2-methylphenyl)-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-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(4-chloro-2-methylphenyl)-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 87779061) has the molecular formula C44H36Cl2F6N14 and a molecular weight of 945.76 g/mol. Its IUPAC name is N-[2-[[4-(4-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(4-chloro-2-methylphenyl)-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-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(4-chloro-2-methylphenyl)-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: 87779061
• Molecular Formula: C44H36Cl2F6N14
• Molecular Weight: 945.76 g/mol
• Exact Mass: 944.25
• IUPAC Name: N-[2-[[4-(4-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(4-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]amino]amino]ethyl]-5-(trifluoromethyl)pyridin-2-amine
• SMILES: Cc1cc(Cl)ccc1-c1nc(N(CCNc2ccc(C(F)(F)F)cn2)N(CCNc2ccc(C(F)(F)F)cn2)c2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3C)n2)ncc1-c1ncc[nH]1
• InChI: InChI=1S/C44H36Cl2F6N14/c1-25-19-29(45)5-7-31(25)37-33(39-55-11-12-56-39)23-61-41(63-37)65(17-15-53-35-9-3-27(21-59-35)43(47,48)49)66(18-16-54-36-10-4-28(22-60-36)44(50,51)52)42-62-24-34(40-57-13-14-58-40)38(64-42)32-8-6-30(46)20-26(32)2/h3-14,19-24H,15-18H2,1-2H3,(H,53,59)(H,54,60)(H,55,56)(H,57,58)
• InChIKey: CQILIRXQFHGIFA-UHFFFAOYSA-N
• XLogP: 10.58
• TPSA: 165.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	945.76
LogP ≤ 5	10.58
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-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(4-chloro-2-methylphenyl)-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-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(4-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]amino]amino]ethyl]-5-(trifluoromethyl)pyridin-2-amine (CID 87779061) is N-[2-[[4-(4-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(4-chloro-2-methylphenyl)-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-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(4-chloro-2-methylphenyl)-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-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(4-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]amino]amino]ethyl]-5-(trifluoromethyl)pyridin-2-amine is Cc1cc(Cl)ccc1-c1nc(N(CCNc2ccc(C(F)(F)F)cn2)N(CCNc2ccc(C(F)(F)F)cn2)c2ncc(-c3ncc[nH]3)c(-c3ccc(Cl)cc3C)n2)ncc1-c1ncc[nH]1.

What is the InChIKey of N-[2-[[4-(4-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(4-chloro-2-methylphenyl)-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 CQILIRXQFHGIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36Cl2F6N14/c1-25-19-29(45)5-7-31(25)37-33(39-55-11-12-56-39)23-61-41(63-37)65(17-15-53-35-9-3-27(21-59-35)43(47,48)49)66(18-16-54-36-10-4-28(22-60-36)44(50,51)52)42-62-24-34(40-57-13-14-58-40)38(64-42)32-8-6-30(46)20-26(32)2/h3-14,19-24H,15-18H2,1-2H3,(H,53,59)(H,54,60)(H,55,56)(H,57,58).

What are the key properties of N-[2-[[4-(4-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(4-chloro-2-methylphenyl)-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-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(4-chloro-2-methylphenyl)-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 945.76 g/mol, XLogP of 10.58, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-(4-chloro-2-methylphenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(4-chloro-2-methylphenyl)-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 87779061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).