N-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide;5-bromo-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxylic acid;2,4-dioxo-3-phenyl-1-propan-2-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine-5-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C94H108B2BrN19O14 — CID 157076158

About N-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide;5-bromo-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxylic acid;2,4-dioxo-3-phenyl-1-propan-2-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine-5-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

N-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide;5-bromo-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxylic acid;2,4-dioxo-3-phenyl-1-propan-2-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine-5-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 157076158) has the molecular formula C94H108B2BrN19O14 and a molecular weight of 1829.54 g/mol. Its IUPAC name is N-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide;5-bromo-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxylic acid;2,4-dioxo-3-phenyl-1-propan-2-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine-5-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

• Compound Name: N-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide;5-bromo-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxylic acid;2,4-dioxo-3-phenyl-1-propan-2-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine-5-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• PubChem CID: 157076158
• Molecular Formula: C94H108B2BrN19O14
• Molecular Weight: 1829.54 g/mol
• Exact Mass: 1827.77
• IUPAC Name: N-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide;5-bromo-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxylic acid;2,4-dioxo-3-phenyl-1-propan-2-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine-5-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• SMILES: CC(C)n1cc(C(=O)Nc2ccc(-c3cc(C4CCNCC4)n4ncnc(N)c34)cc2)c(=O)n(-c2ccccc2)c1=O.CC(C)n1cc(C(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c(=O)n(-c2ccccc2)c1=O.CC(C)n1cc(C(=O)O)c(=O)n(-c2ccccc2)c1=O.CC1(C)OB(c2ccc(N)cc2)OC1(C)C.Nc1ncnn2c(C3CCNCC3)cc(Br)c12
• InChI: InChI=1S/C31H32N8O3.C26H30BN3O5.C14H14N2O4.C12H18BNO2.C11H14BrN5/c1-19(2)37-17-25(30(41)38(31(37)42)23-6-4-3-5-7-23)29(40)36-22-10-8-20(9-11-22)24-16-26(21-12-14-33-15-13-21)39-27(24)28(32)34-18-35-39;1-17(2)29-16-21(23(32)30(24(29)33)20-10-8-7-9-11-20)22(31)28-19-14-12-18(13-15-19)27-34-25(3,4)26(5,6)35-27;1-9(2)15-8-11(13(18)19)12(17)16(14(15)20)10-6-4-3-5-7-10;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;12-8-5-9(7-1-3-14-4-2-7)17-10(8)11(13)15-6-16-17/h3-11,16-19,21,33H,12-15H2,1-2H3,(H,36,40)(H2,32,34,35);7-17H,1-6H3,(H,28,31);3-9H,1-2H3,(H,18,19);5-8H,14H2,1-4H3;5-7,14H,1-4H2,(H2,13,15,16)
• InChIKey: ACZPFJRNGBODFK-UHFFFAOYSA-N
• XLogP: 11.11
• TPSA: 426.92 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 30
• Rotatable Bonds: 16
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1829.54
LogP ≤ 5	11.11
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide;5-bromo-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxylic acid;2,4-dioxo-3-phenyl-1-propan-2-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine-5-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The IUPAC name of N-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide;5-bromo-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxylic acid;2,4-dioxo-3-phenyl-1-propan-2-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine-5-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 157076158) is N-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide;5-bromo-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxylic acid;2,4-dioxo-3-phenyl-1-propan-2-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine-5-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

What is the SMILES notation for N-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide;5-bromo-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxylic acid;2,4-dioxo-3-phenyl-1-propan-2-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine-5-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The canonical SMILES for N-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide;5-bromo-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxylic acid;2,4-dioxo-3-phenyl-1-propan-2-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine-5-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC(C)n1cc(C(=O)Nc2ccc(-c3cc(C4CCNCC4)n4ncnc(N)c34)cc2)c(=O)n(-c2ccccc2)c1=O.CC(C)n1cc(C(=O)Nc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c(=O)n(-c2ccccc2)c1=O.CC(C)n1cc(C(=O)O)c(=O)n(-c2ccccc2)c1=O.CC1(C)OB(c2ccc(N)cc2)OC1(C)C.Nc1ncnn2c(C3CCNCC3)cc(Br)c12.

What is the InChIKey of N-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide;5-bromo-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxylic acid;2,4-dioxo-3-phenyl-1-propan-2-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine-5-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The InChIKey is ACZPFJRNGBODFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8O3.C26H30BN3O5.C14H14N2O4.C12H18BNO2.C11H14BrN5/c1-19(2)37-17-25(30(41)38(31(37)42)23-6-4-3-5-7-23)29(40)36-22-10-8-20(9-11-22)24-16-26(21-12-14-33-15-13-21)39-27(24)28(32)34-18-35-39;1-17(2)29-16-21(23(32)30(24(29)33)20-10-8-7-9-11-20)22(31)28-19-14-12-18(13-15-19)27-34-25(3,4)26(5,6)35-27;1-9(2)15-8-11(13(18)19)12(17)16(14(15)20)10-6-4-3-5-7-10;1-11(2)12(3,4)16-13(15-11)9-5-7-10(14)8-6-9;12-8-5-9(7-1-3-14-4-2-7)17-10(8)11(13)15-6-16-17/h3-11,16-19,21,33H,12-15H2,1-2H3,(H,36,40)(H2,32,34,35);7-17H,1-6H3,(H,28,31);3-9H,1-2H3,(H,18,19);5-8H,14H2,1-4H3;5-7,14H,1-4H2,(H2,13,15,16).

What are the key properties of N-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide;5-bromo-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxylic acid;2,4-dioxo-3-phenyl-1-propan-2-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine-5-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

N-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide;5-bromo-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxylic acid;2,4-dioxo-3-phenyl-1-propan-2-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine-5-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 1829.54 g/mol, XLogP of 11.11, 16 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-amino-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-5-yl)phenyl]-2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxamide;5-bromo-7-piperidin-4-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine;2,4-dioxo-3-phenyl-1-propan-2-ylpyrimidine-5-carboxylic acid;2,4-dioxo-3-phenyl-1-propan-2-yl-N-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine-5-carboxamide;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 157076158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).