1-[5-(2-amino-8-methylquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;5-bromo-2-fluoro-3-methylbenzaldehyde;4-bromo-1-fluoro-2-methylbenzene;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;6-bromo-8-methylquinazolin-2-amine;guanidine;8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C97H121B3Br4F8N24O9 — CID 158708976

About 1-[5-(2-amino-8-methylquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;5-bromo-2-fluoro-3-methylbenzaldehyde;4-bromo-1-fluoro-2-methylbenzene;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;6-bromo-8-methylquinazolin-2-amine;guanidine;8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

1-[5-(2-amino-8-methylquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;5-bromo-2-fluoro-3-methylbenzaldehyde;4-bromo-1-fluoro-2-methylbenzene;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;6-bromo-8-methylquinazolin-2-amine;guanidine;8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 158708976) has the molecular formula C97H121B3Br4F8N24O9 and a molecular weight of 2271.23 g/mol. Its IUPAC name is 1-[5-(2-amino-8-methylquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;5-bromo-2-fluoro-3-methylbenzaldehyde;4-bromo-1-fluoro-2-methylbenzene;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;6-bromo-8-methylquinazolin-2-amine;guanidine;8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 1-[5-(2-amino-8-methylquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;5-bromo-2-fluoro-3-methylbenzaldehyde;4-bromo-1-fluoro-2-methylbenzene;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;6-bromo-8-methylquinazolin-2-amine;guanidine;8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 158708976
• Molecular Formula: C97H121B3Br4F8N24O9
• Molecular Weight: 2271.23 g/mol
• Exact Mass: 2266.66
• IUPAC Name: 1-[5-(2-amino-8-methylquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;5-bromo-2-fluoro-3-methylbenzaldehyde;4-bromo-1-fluoro-2-methylbenzene;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;6-bromo-8-methylquinazolin-2-amine;guanidine;8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CN1CCN(Cc2ccc(NC(=O)Nc3cc(Br)n(C)n3)cc2C(F)(F)F)CC1.Cc1cc(-c2cc(NC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)nn2C)cc2cnc(N)nc12.Cc1cc(B2OC(C)(C)C(C)(C)O2)cc2cnc(N)nc12.Cc1cc(Br)cc(C=O)c1F.Cc1cc(Br)cc2cnc(N)nc12.Cc1cc(Br)ccc1F.[H]N=C(N)N
• InChI: InChI=1S/C27H30F3N9O.C18H22BrF3N6O.C15H20BN3O2.C12H24B2O4.C9H8BrN3.C8H6BrFO.C7H6BrF.CH5N3/c1-16-10-18(11-19-14-32-25(31)35-24(16)19)22-13-23(36-38(22)3)34-26(40)33-20-5-4-17(21(12-20)27(28,29)30)15-39-8-6-37(2)7-9-39;1-26-5-7-28(8-6-26)11-12-3-4-13(9-14(12)18(20,21)22)23-17(29)24-16-10-15(19)27(2)25-16;1-9-6-11(7-10-8-18-13(17)19-12(9)10)16-20-14(2,3)15(4,5)21-16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-5-2-7(10)3-6-4-12-9(11)13-8(5)6;1-5-2-7(9)3-6(4-11)8(5)10;1-5-4-6(8)2-3-7(5)9;2-1(3)4/h4-5,10-14H,6-9,15H2,1-3H3,(H2,31,32,35)(H2,33,34,36,40);3-4,9-10H,5-8,11H2,1-2H3,(H2,23,24,25,29);6-8H,1-5H3,(H2,17,18,19);1-8H3;2-4H,1H3,(H2,11,12,13);2-4H,1H3;2-4H,1H3;(H5,2,3,4)
• InChIKey: IIMCKJBCQBFGDS-UHFFFAOYSA-N
• XLogP: 18.72
• TPSA: 434.60 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 27
• Rotatable Bonds: 12
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2271.23
LogP ≤ 5	18.72
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-amino-8-methylquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;5-bromo-2-fluoro-3-methylbenzaldehyde;4-bromo-1-fluoro-2-methylbenzene;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;6-bromo-8-methylquinazolin-2-amine;guanidine;8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of 1-[5-(2-amino-8-methylquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;5-bromo-2-fluoro-3-methylbenzaldehyde;4-bromo-1-fluoro-2-methylbenzene;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;6-bromo-8-methylquinazolin-2-amine;guanidine;8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 158708976) is 1-[5-(2-amino-8-methylquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;5-bromo-2-fluoro-3-methylbenzaldehyde;4-bromo-1-fluoro-2-methylbenzene;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;6-bromo-8-methylquinazolin-2-amine;guanidine;8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for 1-[5-(2-amino-8-methylquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;5-bromo-2-fluoro-3-methylbenzaldehyde;4-bromo-1-fluoro-2-methylbenzene;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;6-bromo-8-methylquinazolin-2-amine;guanidine;8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for 1-[5-(2-amino-8-methylquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;5-bromo-2-fluoro-3-methylbenzaldehyde;4-bromo-1-fluoro-2-methylbenzene;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;6-bromo-8-methylquinazolin-2-amine;guanidine;8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CN1CCN(Cc2ccc(NC(=O)Nc3cc(Br)n(C)n3)cc2C(F)(F)F)CC1.Cc1cc(-c2cc(NC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)nn2C)cc2cnc(N)nc12.Cc1cc(B2OC(C)(C)C(C)(C)O2)cc2cnc(N)nc12.Cc1cc(Br)cc(C=O)c1F.Cc1cc(Br)cc2cnc(N)nc12.Cc1cc(Br)ccc1F.[H]N=C(N)N.

What is the InChIKey of 1-[5-(2-amino-8-methylquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;5-bromo-2-fluoro-3-methylbenzaldehyde;4-bromo-1-fluoro-2-methylbenzene;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;6-bromo-8-methylquinazolin-2-amine;guanidine;8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is IIMCKJBCQBFGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F3N9O.C18H22BrF3N6O.C15H20BN3O2.C12H24B2O4.C9H8BrN3.C8H6BrFO.C7H6BrF.CH5N3/c1-16-10-18(11-19-14-32-25(31)35-24(16)19)22-13-23(36-38(22)3)34-26(40)33-20-5-4-17(21(12-20)27(28,29)30)15-39-8-6-37(2)7-9-39;1-26-5-7-28(8-6-26)11-12-3-4-13(9-14(12)18(20,21)22)23-17(29)24-16-10-15(19)27(2)25-16;1-9-6-11(7-10-8-18-13(17)19-12(9)10)16-20-14(2,3)15(4,5)21-16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-5-2-7(10)3-6-4-12-9(11)13-8(5)6;1-5-2-7(9)3-6(4-11)8(5)10;1-5-4-6(8)2-3-7(5)9;2-1(3)4/h4-5,10-14H,6-9,15H2,1-3H3,(H2,31,32,35)(H2,33,34,36,40);3-4,9-10H,5-8,11H2,1-2H3,(H2,23,24,25,29);6-8H,1-5H3,(H2,17,18,19);1-8H3;2-4H,1H3,(H2,11,12,13);2-4H,1H3;2-4H,1H3;(H5,2,3,4).

What are the key properties of 1-[5-(2-amino-8-methylquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;5-bromo-2-fluoro-3-methylbenzaldehyde;4-bromo-1-fluoro-2-methylbenzene;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;6-bromo-8-methylquinazolin-2-amine;guanidine;8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

1-[5-(2-amino-8-methylquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;5-bromo-2-fluoro-3-methylbenzaldehyde;4-bromo-1-fluoro-2-methylbenzene;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;6-bromo-8-methylquinazolin-2-amine;guanidine;8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 2271.23 g/mol, XLogP of 18.72, 12 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(2-amino-8-methylquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;5-bromo-2-fluoro-3-methylbenzaldehyde;4-bromo-1-fluoro-2-methylbenzene;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;6-bromo-8-methylquinazolin-2-amine;guanidine;8-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 158708976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).