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

C44H34Cl4F6N14 — CID 87779865

About N-[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2,4-dichlorophenyl)-5-(5-methyl-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-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]amino]amino]ethyl]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 87779865) has the molecular formula C44H34Cl4F6N14 and a molecular weight of 1014.65 g/mol. Its IUPAC name is N-[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2,4-dichlorophenyl)-5-(5-methyl-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-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]amino]amino]ethyl]-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 87779865
• Molecular Formula: C44H34Cl4F6N14
• Molecular Weight: 1014.65 g/mol
• Exact Mass: 1012.17
• IUPAC Name: N-[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]amino]amino]ethyl]-5-(trifluoromethyl)pyridin-2-amine
• SMILES: Cc1cnc(-c2cnc(N(CCNc3ccc(C(F)(F)F)cn3)N(CCNc3ccc(C(F)(F)F)cn3)c3ncc(-c4ncc(C)[nH]4)c(-c4ccc(Cl)cc4Cl)n3)nc2-c2ccc(Cl)cc2Cl)[nH]1
• InChI: InChI=1S/C44H34Cl4F6N14/c1-23-17-59-39(63-23)31-21-61-41(65-37(31)29-7-5-27(45)15-33(29)47)67(13-11-55-35-9-3-25(19-57-35)43(49,50)51)68(14-12-56-36-10-4-26(20-58-36)44(52,53)54)42-62-22-32(40-60-18-24(2)64-40)38(66-42)30-8-6-28(46)16-34(30)48/h3-10,15-22H,11-14H2,1-2H3,(H,55,57)(H,56,58)(H,59,63)(H,60,64)
• InChIKey: IWDZBOWMBILDNA-UHFFFAOYSA-N
• XLogP: 11.89
• TPSA: 165.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.65
LogP ≤ 5	11.89
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-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2,4-dichlorophenyl)-5-(5-methyl-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-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]amino]amino]ethyl]-5-(trifluoromethyl)pyridin-2-amine (CID 87779865) is N-[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2,4-dichlorophenyl)-5-(5-methyl-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-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2,4-dichlorophenyl)-5-(5-methyl-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-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]amino]amino]ethyl]-5-(trifluoromethyl)pyridin-2-amine is Cc1cnc(-c2cnc(N(CCNc3ccc(C(F)(F)F)cn3)N(CCNc3ccc(C(F)(F)F)cn3)c3ncc(-c4ncc(C)[nH]4)c(-c4ccc(Cl)cc4Cl)n3)nc2-c2ccc(Cl)cc2Cl)[nH]1.

What is the InChIKey of N-[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2,4-dichlorophenyl)-5-(5-methyl-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 IWDZBOWMBILDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34Cl4F6N14/c1-23-17-59-39(63-23)31-21-61-41(65-37(31)29-7-5-27(45)15-33(29)47)67(13-11-55-35-9-3-25(19-57-35)43(49,50)51)68(14-12-56-36-10-4-26(20-58-36)44(52,53)54)42-62-22-32(40-60-18-24(2)64-40)38(66-42)30-8-6-28(46)16-34(30)48/h3-10,15-22H,11-14H2,1-2H3,(H,55,57)(H,56,58)(H,59,63)(H,60,64).

What are the key properties of N-[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2,4-dichlorophenyl)-5-(5-methyl-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-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2,4-dichlorophenyl)-5-(5-methyl-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 1014.65 g/mol, XLogP of 11.89, 15 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-(2,4-dichlorophenyl)-5-(5-methyl-1H-imidazol-2-yl)pyrimidin-2-yl]-[[4-(2,4-dichlorophenyl)-5-(5-methyl-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 87779865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).