2-[4-[2-amino-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)-3-pyridinyl]pyrazol-1-yl]-N-methylacetamide;3-bromo-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine;ethyl 2-[4-[2-amino-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)-3-pyridinyl]pyrazol-1-yl]acetate;ethyl 2-bromoacetate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

C99H102B2Br2F3N21O11 — CID 163480031

About 2-[4-[2-amino-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)-3-pyridinyl]pyrazol-1-yl]-N-methylacetamide;3-bromo-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine;ethyl 2-[4-[2-amino-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)-3-pyridinyl]pyrazol-1-yl]acetate;ethyl 2-bromoacetate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

2-[4-[2-amino-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)-3-pyridinyl]pyrazol-1-yl]-N-methylacetamide;3-bromo-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine;ethyl 2-[4-[2-amino-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)-3-pyridinyl]pyrazol-1-yl]acetate;ethyl 2-bromoacetate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (PubChem CID 163480031) has the molecular formula C99H102B2Br2F3N21O11 and a molecular weight of 2000.47 g/mol. Its IUPAC name is 2-[4-[2-amino-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)-3-pyridinyl]pyrazol-1-yl]-N-methylacetamide;3-bromo-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine;ethyl 2-[4-[2-amino-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)-3-pyridinyl]pyrazol-1-yl]acetate;ethyl 2-bromoacetate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

Molecular Properties

• Compound Name: 2-[4-[2-amino-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)-3-pyridinyl]pyrazol-1-yl]-N-methylacetamide;3-bromo-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine;ethyl 2-[4-[2-amino-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)-3-pyridinyl]pyrazol-1-yl]acetate;ethyl 2-bromoacetate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• PubChem CID: 163480031
• Molecular Formula: C99H102B2Br2F3N21O11
• Molecular Weight: 2000.47 g/mol
• Exact Mass: 1997.66
• IUPAC Name: 2-[4-[2-amino-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)-3-pyridinyl]pyrazol-1-yl]-N-methylacetamide;3-bromo-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine;ethyl 2-[4-[2-amino-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)-3-pyridinyl]pyrazol-1-yl]acetate;ethyl 2-bromoacetate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• SMILES: CC1(C)OB(c2cn[nH]c2)OC1(C)C.CCOC(=O)CBr.CCOC(=O)Cn1cc(-c2cc(-c3ccc4ncnc(C)c4c3)c(-c3ccc(F)cc3)nc2N)cn1.CCOC(=O)Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.CNC(=O)Cn1cc(-c2cc(-c3ccc4ncnc(C)c4c3)c(-c3ccc(F)cc3)nc2N)cn1.Cc1ncnc2ccc(-c3cc(Br)c(N)nc3-c3ccc(F)cc3)cc12
• InChI: InChI=1S/C27H23FN6O2.C26H22FN7O.C20H14BrFN4.C13H21BN2O4.C9H15BN2O2.C4H7BrO2/c1-3-36-25(35)14-34-13-19(12-32-34)23-11-22(18-6-9-24-21(10-18)16(2)30-15-31-24)26(33-27(23)29)17-4-7-20(28)8-5-17;1-15-20-9-17(5-8-23(20)31-14-30-15)21-10-22(18-11-32-34(12-18)13-24(35)29-2)26(28)33-25(21)16-3-6-19(27)7-4-16;1-11-15-8-13(4-7-18(15)25-10-24-11)16-9-17(21)20(23)26-19(16)12-2-5-14(22)6-3-12;1-6-18-11(17)9-16-8-10(7-15-16)14-19-12(2,3)13(4,5)20-14;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;1-2-7-4(6)3-5/h4-13,15H,3,14H2,1-2H3,(H2,29,33);3-12,14H,13H2,1-2H3,(H2,28,33)(H,29,35);2-10H,1H3,(H2,23,26);7-8H,6,9H2,1-5H3;5-6H,1-4H3,(H,11,12);2-3H2,1H3
• InChIKey: CDTIDPWIKWPFKE-UHFFFAOYSA-N
• XLogP: 16.36
• TPSA: 421.13 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 20
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2000.47
LogP ≤ 5	16.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-amino-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)-3-pyridinyl]pyrazol-1-yl]-N-methylacetamide;3-bromo-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine;ethyl 2-[4-[2-amino-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)-3-pyridinyl]pyrazol-1-yl]acetate;ethyl 2-bromoacetate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The IUPAC name of 2-[4-[2-amino-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)-3-pyridinyl]pyrazol-1-yl]-N-methylacetamide;3-bromo-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine;ethyl 2-[4-[2-amino-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)-3-pyridinyl]pyrazol-1-yl]acetate;ethyl 2-bromoacetate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole (CID 163480031) is 2-[4-[2-amino-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)-3-pyridinyl]pyrazol-1-yl]-N-methylacetamide;3-bromo-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine;ethyl 2-[4-[2-amino-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)-3-pyridinyl]pyrazol-1-yl]acetate;ethyl 2-bromoacetate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole.

What is the SMILES notation for 2-[4-[2-amino-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)-3-pyridinyl]pyrazol-1-yl]-N-methylacetamide;3-bromo-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine;ethyl 2-[4-[2-amino-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)-3-pyridinyl]pyrazol-1-yl]acetate;ethyl 2-bromoacetate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The canonical SMILES for 2-[4-[2-amino-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)-3-pyridinyl]pyrazol-1-yl]-N-methylacetamide;3-bromo-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine;ethyl 2-[4-[2-amino-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)-3-pyridinyl]pyrazol-1-yl]acetate;ethyl 2-bromoacetate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is CC1(C)OB(c2cn[nH]c2)OC1(C)C.CCOC(=O)CBr.CCOC(=O)Cn1cc(-c2cc(-c3ccc4ncnc(C)c4c3)c(-c3ccc(F)cc3)nc2N)cn1.CCOC(=O)Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.CNC(=O)Cn1cc(-c2cc(-c3ccc4ncnc(C)c4c3)c(-c3ccc(F)cc3)nc2N)cn1.Cc1ncnc2ccc(-c3cc(Br)c(N)nc3-c3ccc(F)cc3)cc12.

What is the InChIKey of 2-[4-[2-amino-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)-3-pyridinyl]pyrazol-1-yl]-N-methylacetamide;3-bromo-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine;ethyl 2-[4-[2-amino-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)-3-pyridinyl]pyrazol-1-yl]acetate;ethyl 2-bromoacetate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

The InChIKey is CDTIDPWIKWPFKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6O2.C26H22FN7O.C20H14BrFN4.C13H21BN2O4.C9H15BN2O2.C4H7BrO2/c1-3-36-25(35)14-34-13-19(12-32-34)23-11-22(18-6-9-24-21(10-18)16(2)30-15-31-24)26(33-27(23)29)17-4-7-20(28)8-5-17;1-15-20-9-17(5-8-23(20)31-14-30-15)21-10-22(18-11-32-34(12-18)13-24(35)29-2)26(28)33-25(21)16-3-6-19(27)7-4-16;1-11-15-8-13(4-7-18(15)25-10-24-11)16-9-17(21)20(23)26-19(16)12-2-5-14(22)6-3-12;1-6-18-11(17)9-16-8-10(7-15-16)14-19-12(2,3)13(4,5)20-14;1-8(2)9(3,4)14-10(13-8)7-5-11-12-6-7;1-2-7-4(6)3-5/h4-13,15H,3,14H2,1-2H3,(H2,29,33);3-12,14H,13H2,1-2H3,(H2,28,33)(H,29,35);2-10H,1H3,(H2,23,26);7-8H,6,9H2,1-5H3;5-6H,1-4H3,(H,11,12);2-3H2,1H3.

What are the key properties of 2-[4-[2-amino-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)-3-pyridinyl]pyrazol-1-yl]-N-methylacetamide;3-bromo-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine;ethyl 2-[4-[2-amino-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)-3-pyridinyl]pyrazol-1-yl]acetate;ethyl 2-bromoacetate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole?

2-[4-[2-amino-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)-3-pyridinyl]pyrazol-1-yl]-N-methylacetamide;3-bromo-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine;ethyl 2-[4-[2-amino-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)-3-pyridinyl]pyrazol-1-yl]acetate;ethyl 2-bromoacetate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole has a molecular weight of 2000.47 g/mol, XLogP of 16.36, 20 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-amino-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)-3-pyridinyl]pyrazol-1-yl]-N-methylacetamide;3-bromo-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine;ethyl 2-[4-[2-amino-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)-3-pyridinyl]pyrazol-1-yl]acetate;ethyl 2-bromoacetate;ethyl 2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]acetate;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole is sourced from PubChem (CID 163480031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).