1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl 4-[(6-bromoquinazolin-2-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate;tert-butyl 4-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]piperidine-1-carboxylate;1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C139H189B3Br2F6N34O15 — CID 159677990

About 1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl 4-[(6-bromoquinazolin-2-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate;tert-butyl 4-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]piperidine-1-carboxylate;1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl 4-[(6-bromoquinazolin-2-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate;tert-butyl 4-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]piperidine-1-carboxylate;1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 159677990) has the molecular formula C139H189B3Br2F6N34O15 and a molecular weight of 2882.50 g/mol. Its IUPAC name is 1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl 4-[(6-bromoquinazolin-2-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate;tert-butyl 4-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]piperidine-1-carboxylate;1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea;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-bromo-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl 4-[(6-bromoquinazolin-2-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate;tert-butyl 4-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]piperidine-1-carboxylate;1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 159677990
• Molecular Formula: C139H189B3Br2F6N34O15
• Molecular Weight: 2882.50 g/mol
• Exact Mass: 2879.36
• IUPAC Name: 1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl 4-[(6-bromoquinazolin-2-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate;tert-butyl 4-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]piperidine-1-carboxylate;1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: CC(C)(C)OC(=O)N1CCC(Nc2ncc3cc(B4OC(C)(C)C(C)(C)O4)ccc3n2)CC1.CC(C)(C)OC(=O)N1CCC(Nc2ncc3cc(Br)ccc3n2)CC1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CN1CCN(Cc2ccc(NC(=O)Nc3cc(-c4ccc5nc(NC6CCN(C(=O)OC(C)(C)C)CC6)ncc5c4)n(C)n3)cc2C(F)(F)F)CC1.CN1CCN(Cc2ccc(NC(=O)Nc3cc(Br)n(C)n3)cc2C(F)(F)F)CC1.Cc1cc(NC(=O)Nc2cc(-c3ccc4nc(NC5CCNCC5)ncc4c3)n(C)n2)ccc1CN1CCN(C)CC1
• InChI: InChI=1S/C36H45F3N10O3.C31H40N10O.C24H35BN4O4.C18H22BrF3N6O.C18H23BrN4O2.C12H24B2O4/c1-35(2,3)52-34(51)49-12-10-26(11-13-49)41-32-40-21-25-18-23(7-9-29(25)43-32)30-20-31(45-47(30)5)44-33(50)42-27-8-6-24(28(19-27)36(37,38)39)22-48-16-14-46(4)15-17-48;1-21-16-26(6-4-23(21)20-41-14-12-39(2)13-15-41)35-31(42)37-29-18-28(40(3)38-29)22-5-7-27-24(17-22)19-33-30(36-27)34-25-8-10-32-11-9-25;1-22(2,3)31-21(30)29-12-10-18(11-13-29)27-20-26-15-16-14-17(8-9-19(16)28-20)25-32-23(4,5)24(6,7)33-25;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;1-18(2,3)25-17(24)23-8-6-14(7-9-23)21-16-20-11-12-10-13(19)4-5-15(12)22-16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h6-9,18-21,26H,10-17,22H2,1-5H3,(H,40,41,43)(H2,42,44,45,50);4-7,16-19,25,32H,8-15,20H2,1-3H3,(H,33,34,36)(H2,35,37,38,42);8-9,14-15,18H,10-13H2,1-7H3,(H,26,27,28);3-4,9-10H,5-8,11H2,1-2H3,(H2,23,24,25,29);4-5,10-11,14H,6-9H2,1-3H3,(H,20,21,22);1-8H3
• InChIKey: MUVUYPUNFNGAQY-UHFFFAOYSA-N
• XLogP: 23.93
• TPSA: 503.56 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 40
• Rotatable Bonds: 24
• Heavy Atoms: 199
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2882.50
LogP ≤ 5	23.93
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	40

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl 4-[(6-bromoquinazolin-2-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate;tert-butyl 4-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]piperidine-1-carboxylate;1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea;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-bromo-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl 4-[(6-bromoquinazolin-2-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate;tert-butyl 4-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]piperidine-1-carboxylate;1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 159677990) is 1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl 4-[(6-bromoquinazolin-2-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate;tert-butyl 4-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]piperidine-1-carboxylate;1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea;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-bromo-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl 4-[(6-bromoquinazolin-2-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate;tert-butyl 4-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]piperidine-1-carboxylate;1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea;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-bromo-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl 4-[(6-bromoquinazolin-2-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate;tert-butyl 4-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]piperidine-1-carboxylate;1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC(C)(C)OC(=O)N1CCC(Nc2ncc3cc(B4OC(C)(C)C(C)(C)O4)ccc3n2)CC1.CC(C)(C)OC(=O)N1CCC(Nc2ncc3cc(Br)ccc3n2)CC1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CN1CCN(Cc2ccc(NC(=O)Nc3cc(-c4ccc5nc(NC6CCN(C(=O)OC(C)(C)C)CC6)ncc5c4)n(C)n3)cc2C(F)(F)F)CC1.CN1CCN(Cc2ccc(NC(=O)Nc3cc(Br)n(C)n3)cc2C(F)(F)F)CC1.Cc1cc(NC(=O)Nc2cc(-c3ccc4nc(NC5CCNCC5)ncc4c3)n(C)n2)ccc1CN1CCN(C)CC1.

What is the InChIKey of 1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl 4-[(6-bromoquinazolin-2-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate;tert-butyl 4-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]piperidine-1-carboxylate;1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is MUVUYPUNFNGAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45F3N10O3.C31H40N10O.C24H35BN4O4.C18H22BrF3N6O.C18H23BrN4O2.C12H24B2O4/c1-35(2,3)52-34(51)49-12-10-26(11-13-49)41-32-40-21-25-18-23(7-9-29(25)43-32)30-20-31(45-47(30)5)44-33(50)42-27-8-6-24(28(19-27)36(37,38)39)22-48-16-14-46(4)15-17-48;1-21-16-26(6-4-23(21)20-41-14-12-39(2)13-15-41)35-31(42)37-29-18-28(40(3)38-29)22-5-7-27-24(17-22)19-33-30(36-27)34-25-8-10-32-11-9-25;1-22(2,3)31-21(30)29-12-10-18(11-13-29)27-20-26-15-16-14-17(8-9-19(16)28-20)25-32-23(4,5)24(6,7)33-25;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;1-18(2,3)25-17(24)23-8-6-14(7-9-23)21-16-20-11-12-10-13(19)4-5-15(12)22-16;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h6-9,18-21,26H,10-17,22H2,1-5H3,(H,40,41,43)(H2,42,44,45,50);4-7,16-19,25,32H,8-15,20H2,1-3H3,(H,33,34,36)(H2,35,37,38,42);8-9,14-15,18H,10-13H2,1-7H3,(H,26,27,28);3-4,9-10H,5-8,11H2,1-2H3,(H2,23,24,25,29);4-5,10-11,14H,6-9H2,1-3H3,(H,20,21,22);1-8H3.

What are the key properties of 1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl 4-[(6-bromoquinazolin-2-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate;tert-butyl 4-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]piperidine-1-carboxylate;1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl 4-[(6-bromoquinazolin-2-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate;tert-butyl 4-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]piperidine-1-carboxylate;1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea;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 2882.50 g/mol, XLogP of 23.93, 24 rotatable bonds, 11 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl 4-[(6-bromoquinazolin-2-yl)amino]piperidine-1-carboxylate;tert-butyl 4-[[6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate;tert-butyl 4-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]piperidine-1-carboxylate;1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea;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 159677990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).