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;methyl 2-bromo-2-methylpropanoate;methyl 2-[4-[4-(diethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]-2-methylpropanoate;methyl 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;iodide

C80H110B2Br2F2IN22O10- — CID 159539842

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;methyl 2-bromo-2-methylpropanoate;methyl 2-[4-[4-(diethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]-2-methylpropanoate;methyl 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;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;methyl 2-bromo-2-methylpropanoate;methyl 2-[4-[4-(diethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]-2-methylpropanoate;methyl 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;iodide (PubChem CID 159539842) has the molecular formula C80H110B2Br2F2IN22O10- and a molecular weight of 1886.24 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;methyl 2-bromo-2-methylpropanoate;methyl 2-[4-[4-(diethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]-2-methylpropanoate;methyl 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;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;methyl 2-bromo-2-methylpropanoate;methyl 2-[4-[4-(diethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]-2-methylpropanoate;methyl 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;iodide
• PubChem CID: 159539842
• Molecular Formula: C80H110B2Br2F2IN22O10-
• Molecular Weight: 1886.24 g/mol
• Exact Mass: 1883.63
• 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;methyl 2-bromo-2-methylpropanoate;methyl 2-[4-[4-(diethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]-2-methylpropanoate;methyl 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;iodide
• SMILES: CC1(C)OB(c2cn[nH]c2)OC1(C)C.CCN(CC)c1ncnn2cc(-c3cnn(C(C)(C)C(=O)OC)c3)cc12.CCN(CC)c1ncnn2cc(Br)cc12.COC(=O)C(C)(C)Br.COC(=O)C(C)(C)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.C[C@](N)(c1ccc(F)cc1)c1cnc(N)nc1.C[C@](N)(c1ccc(F)cc1)c1cnc(N)nc1.[I-]
• InChI: InChI=1S/C18H24N6O2.C14H23BN2O4.2C12H13FN4.C10H13BrN4.C9H15BN2O2.C5H9BrO2.HI/c1-6-22(7-2)16-15-8-13(10-23(15)21-12-19-16)14-9-20-24(11-14)18(3,4)17(25)26-5;1-12(2,11(18)19-7)17-9-10(8-16-17)15-20-13(3,4)14(5,6)21-15;2*1-12(15,8-2-4-10(13)5-3-8)9-6-16-11(14)17-7-9;1-3-14(4-2)10-9-5-8(11)6-15(9)13-7-12-10;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;1-5(2,6)4(7)8-3;/h8-12H,6-7H2,1-5H3;8-9H,1-7H3;2*2-7H,15H2,1H3,(H2,14,16,17);5-7H,3-4H2,1-2H3;5-6H,1-4H3,(H,11,12);1-3H3;1H/p-1/t;;2*12-;;;;/m..00..../s1
• InChIKey: PSYHFRPLHZPVRW-FNWJIHJXSA-M
• XLogP: 7.66
• TPSA: 402.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 31
• Rotatable Bonds: 18
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1886.24
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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;methyl 2-bromo-2-methylpropanoate;methyl 2-[4-[4-(diethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]-2-methylpropanoate;methyl 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;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;methyl 2-bromo-2-methylpropanoate;methyl 2-[4-[4-(diethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]-2-methylpropanoate;methyl 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;iodide (CID 159539842) 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;methyl 2-bromo-2-methylpropanoate;methyl 2-[4-[4-(diethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]-2-methylpropanoate;methyl 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;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;methyl 2-bromo-2-methylpropanoate;methyl 2-[4-[4-(diethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]-2-methylpropanoate;methyl 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;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;methyl 2-bromo-2-methylpropanoate;methyl 2-[4-[4-(diethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]-2-methylpropanoate;methyl 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;iodide is CC1(C)OB(c2cn[nH]c2)OC1(C)C.CCN(CC)c1ncnn2cc(-c3cnn(C(C)(C)C(=O)OC)c3)cc12.CCN(CC)c1ncnn2cc(Br)cc12.COC(=O)C(C)(C)Br.COC(=O)C(C)(C)n1cc(B2OC(C)(C)C(C)(C)O2)cn1.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;methyl 2-bromo-2-methylpropanoate;methyl 2-[4-[4-(diethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]-2-methylpropanoate;methyl 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;iodide?

The InChIKey is PSYHFRPLHZPVRW-FNWJIHJXSA-M. The full InChI is InChI=1S/C18H24N6O2.C14H23BN2O4.2C12H13FN4.C10H13BrN4.C9H15BN2O2.C5H9BrO2.HI/c1-6-22(7-2)16-15-8-13(10-23(15)21-12-19-16)14-9-20-24(11-14)18(3,4)17(25)26-5;1-12(2,11(18)19-7)17-9-10(8-16-17)15-20-13(3,4)14(5,6)21-15;2*1-12(15,8-2-4-10(13)5-3-8)9-6-16-11(14)17-7-9;1-3-14(4-2)10-9-5-8(11)6-15(9)13-7-12-10;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;1-5(2,6)4(7)8-3;/h8-12H,6-7H2,1-5H3;8-9H,1-7H3;2*2-7H,15H2,1H3,(H2,14,16,17);5-7H,3-4H2,1-2H3;5-6H,1-4H3,(H,11,12);1-3H3;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;methyl 2-bromo-2-methylpropanoate;methyl 2-[4-[4-(diethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]-2-methylpropanoate;methyl 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;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;methyl 2-bromo-2-methylpropanoate;methyl 2-[4-[4-(diethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]-2-methylpropanoate;methyl 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;iodide has a molecular weight of 1886.24 g/mol, XLogP of 7.66, 18 rotatable bonds, 5 hydrogen bond donors, and 31 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;methyl 2-bromo-2-methylpropanoate;methyl 2-[4-[4-(diethylamino)pyrrolo[2,1-f][1,2,4]triazin-6-yl]pyrazol-1-yl]-2-methylpropanoate;methyl 2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole;iodide is sourced from PubChem (CID 159539842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).