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

C44H34Cl4F6N14 — CID 87778591

About N-[2-[[4-(2,4-dichlorophenyl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-[[4-(2,4-dichlorophenyl)-5-(1-methylimidazol-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-(1-methylimidazol-2-yl)pyrimidin-2-yl]-[[4-(2,4-dichlorophenyl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]amino]amino]ethyl]-5-(trifluoromethyl)pyridin-2-amine (PubChem CID 87778591) 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-(1-methylimidazol-2-yl)pyrimidin-2-yl]-[[4-(2,4-dichlorophenyl)-5-(1-methylimidazol-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-(1-methylimidazol-2-yl)pyrimidin-2-yl]-[[4-(2,4-dichlorophenyl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]amino]amino]ethyl]-5-(trifluoromethyl)pyridin-2-amine
• PubChem CID: 87778591
• Molecular Formula: C44H34Cl4F6N14
• Molecular Weight: 1014.65 g/mol
• Exact Mass: 1012.17
• IUPAC Name: N-[2-[[4-(2,4-dichlorophenyl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-[[4-(2,4-dichlorophenyl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]amino]amino]ethyl]-5-(trifluoromethyl)pyridin-2-amine
• SMILES: Cn1ccnc1-c1cnc(N(CCNc2ccc(C(F)(F)F)cn2)N(CCNc2ccc(C(F)(F)F)cn2)c2ncc(-c3nccn3C)c(-c3ccc(Cl)cc3Cl)n2)nc1-c1ccc(Cl)cc1Cl
• InChI: InChI=1S/C44H34Cl4F6N14/c1-65-15-11-57-39(65)31-23-61-41(63-37(31)29-7-5-27(45)19-33(29)47)67(17-13-55-35-9-3-25(21-59-35)43(49,50)51)68(18-14-56-36-10-4-26(22-60-36)44(52,53)54)42-62-24-32(40-58-12-16-66(40)2)38(64-42)30-8-6-28(46)20-34(30)48/h3-12,15-16,19-24H,13-14,17-18H2,1-2H3,(H,55,59)(H,56,60)
• InChIKey: MCWCXTNGGVLCNW-UHFFFAOYSA-N
• XLogP: 11.30
• TPSA: 143.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.65
LogP ≤ 5	11.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

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-(1-methylimidazol-2-yl)pyrimidin-2-yl]-[[4-(2,4-dichlorophenyl)-5-(1-methylimidazol-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-(1-methylimidazol-2-yl)pyrimidin-2-yl]-[[4-(2,4-dichlorophenyl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]amino]amino]ethyl]-5-(trifluoromethyl)pyridin-2-amine (CID 87778591) is N-[2-[[4-(2,4-dichlorophenyl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-[[4-(2,4-dichlorophenyl)-5-(1-methylimidazol-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-(1-methylimidazol-2-yl)pyrimidin-2-yl]-[[4-(2,4-dichlorophenyl)-5-(1-methylimidazol-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-(1-methylimidazol-2-yl)pyrimidin-2-yl]-[[4-(2,4-dichlorophenyl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-[2-[[5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]amino]amino]ethyl]-5-(trifluoromethyl)pyridin-2-amine is Cn1ccnc1-c1cnc(N(CCNc2ccc(C(F)(F)F)cn2)N(CCNc2ccc(C(F)(F)F)cn2)c2ncc(-c3nccn3C)c(-c3ccc(Cl)cc3Cl)n2)nc1-c1ccc(Cl)cc1Cl.

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

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

What are the key properties of N-[2-[[4-(2,4-dichlorophenyl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-[[4-(2,4-dichlorophenyl)-5-(1-methylimidazol-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-(1-methylimidazol-2-yl)pyrimidin-2-yl]-[[4-(2,4-dichlorophenyl)-5-(1-methylimidazol-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 11.30, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[4-(2,4-dichlorophenyl)-5-(1-methylimidazol-2-yl)pyrimidin-2-yl]-[[4-(2,4-dichlorophenyl)-5-(1-methylimidazol-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 87778591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).