bis(5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-amine);6-bromo-N,N-diethylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[4-[4-(diethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]ethanol;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanol;iodide

C60H78BBrF2IN20O4- — CID 161487565

About bis(5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-amine);6-bromo-N,N-diethylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[4-[4-(diethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]ethanol;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanol;iodide

bis(5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-amine);6-bromo-N,N-diethylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[4-[4-(diethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]ethanol;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanol;iodide (PubChem CID 161487565) has the molecular formula C60H78BBrF2IN20O4- and a molecular weight of 1399.04 g/mol. Its IUPAC name is bis(5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-amine);6-bromo-N,N-diethylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[4-[4-(diethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]ethanol;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanol;iodide.

Molecular Properties

• Compound Name: bis(5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-amine);6-bromo-N,N-diethylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[4-[4-(diethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]ethanol;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanol;iodide
• PubChem CID: 161487565
• Molecular Formula: C60H78BBrF2IN20O4-
• Molecular Weight: 1399.04 g/mol
• Exact Mass: 1397.48
• IUPAC Name: bis(5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-amine);6-bromo-N,N-diethylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[4-[4-(diethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]ethanol;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanol;iodide
• SMILES: CC1(C)OB(c2cnn(CCO)c2)OC1(C)C.CCN(CC)c1ncnn2cc(-c3cnn(CCO)c3)cc12.CCN(CC)c1ncnn2cc(Br)cc12.C[C@](N)(c1ccc(F)cc1)c1cnc(N)nc1.C[C@](N)(c1ccc(F)cc1)c1cnc(N)nc1.[I-]
• InChI: InChI=1S/C15H20N6O.2C12H13FN4.C11H19BN2O3.C10H13BrN4.HI/c1-3-19(4-2)15-14-7-12(10-21(14)18-11-16-15)13-8-17-20(9-13)5-6-22;2*1-12(15,8-2-4-10(13)5-3-8)9-6-16-11(14)17-7-9;1-10(2)11(3,4)17-12(16-10)9-7-13-14(8-9)5-6-15;1-3-14(4-2)10-9-5-8(11)6-15(9)13-7-12-10;/h7-11,22H,3-6H2,1-2H3;2*2-7H,15H2,1H3,(H2,14,16,17);7-8,15H,5-6H2,1-4H3;5-7H,3-4H2,1-2H3;1H/p-1/t;2*12-;;;/m.00.../s1
• InChIKey: IJIVXYIJWWEGLP-NZTFVLFKSA-M
• XLogP: 3.79
• TPSA: 317.06 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 16
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1399.04
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-amine);6-bromo-N,N-diethylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[4-[4-(diethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]ethanol;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanol;iodide?

The IUPAC name of bis(5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-amine);6-bromo-N,N-diethylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[4-[4-(diethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]ethanol;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanol;iodide (CID 161487565) is bis(5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-amine);6-bromo-N,N-diethylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[4-[4-(diethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]ethanol;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanol;iodide.

What is the SMILES notation for bis(5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-amine);6-bromo-N,N-diethylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[4-[4-(diethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]ethanol;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanol;iodide?

The canonical SMILES for bis(5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-amine);6-bromo-N,N-diethylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[4-[4-(diethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]ethanol;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanol;iodide is CC1(C)OB(c2cnn(CCO)c2)OC1(C)C.CCN(CC)c1ncnn2cc(-c3cnn(CCO)c3)cc12.CCN(CC)c1ncnn2cc(Br)cc12.C[C@](N)(c1ccc(F)cc1)c1cnc(N)nc1.C[C@](N)(c1ccc(F)cc1)c1cnc(N)nc1.[I-].

What is the InChIKey of bis(5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-amine);6-bromo-N,N-diethylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[4-[4-(diethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]ethanol;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanol;iodide?

The InChIKey is IJIVXYIJWWEGLP-NZTFVLFKSA-M. The full InChI is InChI=1S/C15H20N6O.2C12H13FN4.C11H19BN2O3.C10H13BrN4.HI/c1-3-19(4-2)15-14-7-12(10-21(14)18-11-16-15)13-8-17-20(9-13)5-6-22;2*1-12(15,8-2-4-10(13)5-3-8)9-6-16-11(14)17-7-9;1-10(2)11(3,4)17-12(16-10)9-7-13-14(8-9)5-6-15;1-3-14(4-2)10-9-5-8(11)6-15(9)13-7-12-10;/h7-11,22H,3-6H2,1-2H3;2*2-7H,15H2,1H3,(H2,14,16,17);7-8,15H,5-6H2,1-4H3;5-7H,3-4H2,1-2H3;1H/p-1/t;2*12-;;;/m.00.../s1.

What are the key properties of bis(5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-amine);6-bromo-N,N-diethylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[4-[4-(diethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]ethanol;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanol;iodide?

bis(5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-amine);6-bromo-N,N-diethylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[4-[4-(diethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]ethanol;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanol;iodide has a molecular weight of 1399.04 g/mol, XLogP of 3.79, 16 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis(5-[(1S)-1-amino-1-(4-fluorophenyl)ethyl]pyrimidin-2-amine);6-bromo-N,N-diethylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2-[4-[4-(diethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]ethanol;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethanol;iodide is sourced from PubChem (CID 161487565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).