2-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propane-1,3-diol;3-bromo-5-(2,2-dimethyl-1,3-dioxan-5-yl)pyridine;3-(5,5-dimethyl-1,4-dioxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,3,2-dioxaborolane

C68H90B2BrN7O12 — CID 158065312

About 2-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propane-1,3-diol;3-bromo-5-(2,2-dimethyl-1,3-dioxan-5-yl)pyridine;3-(5,5-dimethyl-1,4-dioxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,3,2-dioxaborolane

2-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propane-1,3-diol;3-bromo-5-(2,2-dimethyl-1,3-dioxan-5-yl)pyridine;3-(5,5-dimethyl-1,4-dioxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158065312) has the molecular formula C68H90B2BrN7O12 and a molecular weight of 1299.03 g/mol. Its IUPAC name is 2-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propane-1,3-diol;3-bromo-5-(2,2-dimethyl-1,3-dioxan-5-yl)pyridine;3-(5,5-dimethyl-1,4-dioxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 2-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propane-1,3-diol;3-bromo-5-(2,2-dimethyl-1,3-dioxan-5-yl)pyridine;3-(5,5-dimethyl-1,4-dioxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158065312
• Molecular Formula: C68H90B2BrN7O12
• Molecular Weight: 1299.03 g/mol
• Exact Mass: 1297.60
• IUPAC Name: 2-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propane-1,3-diol;3-bromo-5-(2,2-dimethyl-1,3-dioxan-5-yl)pyridine;3-(5,5-dimethyl-1,4-dioxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)COC(c2cncc(B3OC(C)(C)C(C)(C)O3)c2)CO1.CC1(C)OB(C2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OCC(c2cncc(Br)c2)CO1.OCC(CO)c1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1
• InChI: InChI=1S/C27H25N5O2.C17H26BNO4.C13H25BO4.C11H14BrNO2/c33-17-23(18-34)21-13-22(16-28-15-21)26-30-27(29-14-19-7-3-1-4-8-19)25-24(11-12-32(25)31-26)20-9-5-2-6-10-20;1-15(2)11-20-14(10-21-15)12-7-13(9-19-8-12)18-22-16(3,4)17(5,6)23-18;1-10(2)11(3,4)16-9(15-10)14-17-12(5,6)13(7,8)18-14;1-11(2)14-6-9(7-15-11)8-3-10(12)5-13-4-8/h1-13,15-16,23,33-34H,14,17-18H2,(H,29,30,31);7-9,14H,10-11H2,1-6H3;9H,1-8H3;3-5,9H,6-7H2,1-2H3
• InChIKey: FLDNSLWNTQGZDB-UHFFFAOYSA-N
• XLogP: 11.64
• TPSA: 213.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 12
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1299.03
LogP ≤ 5	11.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propane-1,3-diol;3-bromo-5-(2,2-dimethyl-1,3-dioxan-5-yl)pyridine;3-(5,5-dimethyl-1,4-dioxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 2-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propane-1,3-diol;3-bromo-5-(2,2-dimethyl-1,3-dioxan-5-yl)pyridine;3-(5,5-dimethyl-1,4-dioxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,3,2-dioxaborolane (CID 158065312) is 2-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propane-1,3-diol;3-bromo-5-(2,2-dimethyl-1,3-dioxan-5-yl)pyridine;3-(5,5-dimethyl-1,4-dioxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 2-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propane-1,3-diol;3-bromo-5-(2,2-dimethyl-1,3-dioxan-5-yl)pyridine;3-(5,5-dimethyl-1,4-dioxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 2-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propane-1,3-diol;3-bromo-5-(2,2-dimethyl-1,3-dioxan-5-yl)pyridine;3-(5,5-dimethyl-1,4-dioxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,3,2-dioxaborolane is CC1(C)COC(c2cncc(B3OC(C)(C)C(C)(C)O3)c2)CO1.CC1(C)OB(C2OC(C)(C)C(C)(C)O2)OC1(C)C.CC1(C)OCC(c2cncc(Br)c2)CO1.OCC(CO)c1cncc(-c2nc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.

What is the InChIKey of 2-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propane-1,3-diol;3-bromo-5-(2,2-dimethyl-1,3-dioxan-5-yl)pyridine;3-(5,5-dimethyl-1,4-dioxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is FLDNSLWNTQGZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2.C17H26BNO4.C13H25BO4.C11H14BrNO2/c33-17-23(18-34)21-13-22(16-28-15-21)26-30-27(29-14-19-7-3-1-4-8-19)25-24(11-12-32(25)31-26)20-9-5-2-6-10-20;1-15(2)11-20-14(10-21-15)12-7-13(9-19-8-12)18-22-16(3,4)17(5,6)23-18;1-10(2)11(3,4)16-9(15-10)14-17-12(5,6)13(7,8)18-14;1-11(2)14-6-9(7-15-11)8-3-10(12)5-13-4-8/h1-13,15-16,23,33-34H,14,17-18H2,(H,29,30,31);7-9,14H,10-11H2,1-6H3;9H,1-8H3;3-5,9H,6-7H2,1-2H3.

What are the key properties of 2-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propane-1,3-diol;3-bromo-5-(2,2-dimethyl-1,3-dioxan-5-yl)pyridine;3-(5,5-dimethyl-1,4-dioxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,3,2-dioxaborolane?

2-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propane-1,3-diol;3-bromo-5-(2,2-dimethyl-1,3-dioxan-5-yl)pyridine;3-(5,5-dimethyl-1,4-dioxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1299.03 g/mol, XLogP of 11.64, 12 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[4-(benzylamino)-5-phenylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-3-pyridinyl]propane-1,3-diol;3-bromo-5-(2,2-dimethyl-1,3-dioxan-5-yl)pyridine;3-(5,5-dimethyl-1,4-dioxan-2-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3-dioxolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158065312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).