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

C42H32Cl2F6N14 — CID 87778217

About N-[2-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chlorophenyl)-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-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chlorophenyl)-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 87778217) has the molecular formula C42H32Cl2F6N14 and a molecular weight of 917.71 g/mol. Its IUPAC name is N-[2-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chlorophenyl)-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-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chlorophenyl)-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: 87778217
• Molecular Formula: C42H32Cl2F6N14
• Molecular Weight: 917.71 g/mol
• Exact Mass: 916.22
• IUPAC Name: N-[2-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]amino]amino]ethyl]-5-(trifluoromethyl)pyridin-2-amine
• SMILES: FC(F)(F)c1ccc(NCCN(c2ncc(-c3ncc[nH]3)c(-c3ccccc3Cl)n2)N(CCNc2ccc(C(F)(F)F)cn2)c2ncc(-c3ncc[nH]3)c(-c3ccccc3Cl)n2)nc1
• InChI: InChI=1S/C42H32Cl2F6N14/c43-31-7-3-1-5-27(31)35-29(37-53-13-14-54-37)23-59-39(61-35)63(19-17-51-33-11-9-25(21-57-33)41(45,46)47)64(20-18-52-34-12-10-26(22-58-34)42(48,49)50)40-60-24-30(38-55-15-16-56-38)36(62-40)28-6-2-4-8-32(28)44/h1-16,21-24H,17-20H2,(H,51,57)(H,52,58)(H,53,54)(H,55,56)
• InChIKey: IHPODNOQAWCEFU-UHFFFAOYSA-N
• XLogP: 9.97
• TPSA: 165.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.71
LogP ≤ 5	9.97
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-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chlorophenyl)-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-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]amino]amino]ethyl]-5-(trifluoromethyl)pyridin-2-amine (CID 87778217) is N-[2-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chlorophenyl)-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-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chlorophenyl)-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-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]amino]amino]ethyl]-5-(trifluoromethyl)pyridin-2-amine is FC(F)(F)c1ccc(NCCN(c2ncc(-c3ncc[nH]3)c(-c3ccccc3Cl)n2)N(CCNc2ccc(C(F)(F)F)cn2)c2ncc(-c3ncc[nH]3)c(-c3ccccc3Cl)n2)nc1.

What is the InChIKey of N-[2-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chlorophenyl)-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 IHPODNOQAWCEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32Cl2F6N14/c43-31-7-3-1-5-27(31)35-29(37-53-13-14-54-37)23-59-39(61-35)63(19-17-51-33-11-9-25(21-57-33)41(45,46)47)64(20-18-52-34-12-10-26(22-58-34)42(48,49)50)40-60-24-30(38-55-15-16-56-38)36(62-40)28-6-2-4-8-32(28)44/h1-16,21-24H,17-20H2,(H,51,57)(H,52,58)(H,53,54)(H,55,56).

What are the key properties of N-[2-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chlorophenyl)-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-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chlorophenyl)-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 917.71 g/mol, XLogP of 9.97, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-(2-chlorophenyl)-5-(1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2-chlorophenyl)-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 87778217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).