4-[[1-(2-aminoethyl)pyrazol-4-yl]methyl]-N-[[4-(3-bromopropoxy)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine;tert-butyl 4-(4-aminopyrazol-1-yl)butanoate;tert-butyl 4-[4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]butanoate;tert-butyl 4-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]butanoate;tert-butyl 4-(4-nitropyrazol-1-yl)butanoate;6-(2,2,2-trifluoroethoxy)-20-oxa-3,5,7,12,13,16,27-heptazatetracyclo[19.2.2.14,8.110,13]heptacosa-1(24),4,6,8(27),10(26),11,21(25),22-octaene

C115H148Br2F12N32O18 — CID 162095586

About 4-[[1-(2-aminoethyl)pyrazol-4-yl]methyl]-N-[[4-(3-bromopropoxy)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine;tert-butyl 4-(4-aminopyrazol-1-yl)butanoate;tert-butyl 4-[4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]butanoate;tert-butyl 4-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]butanoate;tert-butyl 4-(4-nitropyrazol-1-yl)butanoate;6-(2,2,2-trifluoroethoxy)-20-oxa-3,5,7,12,13,16,27-heptazatetracyclo[19.2.2.14,8.110,13]heptacosa-1(24),4,6,8(27),10(26),11,21(25),22-octaene

4-[[1-(2-aminoethyl)pyrazol-4-yl]methyl]-N-[[4-(3-bromopropoxy)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine;tert-butyl 4-(4-aminopyrazol-1-yl)butanoate;tert-butyl 4-[4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]butanoate;tert-butyl 4-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]butanoate;tert-butyl 4-(4-nitropyrazol-1-yl)butanoate;6-(2,2,2-trifluoroethoxy)-20-oxa-3,5,7,12,13,16,27-heptazatetracyclo[19.2.2.14,8.110,13]heptacosa-1(24),4,6,8(27),10(26),11,21(25),22-octaene (PubChem CID 162095586) has the molecular formula C115H148Br2F12N32O18 and a molecular weight of 2654.44 g/mol. Its IUPAC name is 4-[[1-(2-aminoethyl)pyrazol-4-yl]methyl]-N-[[4-(3-bromopropoxy)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine;tert-butyl 4-(4-aminopyrazol-1-yl)butanoate;tert-butyl 4-[4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]butanoate;tert-butyl 4-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]butanoate;tert-butyl 4-(4-nitropyrazol-1-yl)butanoate;6-(2,2,2-trifluoroethoxy)-20-oxa-3,5,7,12,13,16,27-heptazatetracyclo[19.2.2.14,8.110,13]heptacosa-1(24),4,6,8(27),10(26),11,21(25),22-octaene.

Molecular Properties

• Compound Name: 4-[[1-(2-aminoethyl)pyrazol-4-yl]methyl]-N-[[4-(3-bromopropoxy)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine;tert-butyl 4-(4-aminopyrazol-1-yl)butanoate;tert-butyl 4-[4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]butanoate;tert-butyl 4-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]butanoate;tert-butyl 4-(4-nitropyrazol-1-yl)butanoate;6-(2,2,2-trifluoroethoxy)-20-oxa-3,5,7,12,13,16,27-heptazatetracyclo[19.2.2.14,8.110,13]heptacosa-1(24),4,6,8(27),10(26),11,21(25),22-octaene
• PubChem CID: 162095586
• Molecular Formula: C115H148Br2F12N32O18
• Molecular Weight: 2654.44 g/mol
• Exact Mass: 2650.98
• IUPAC Name: 4-[[1-(2-aminoethyl)pyrazol-4-yl]methyl]-N-[[4-(3-bromopropoxy)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine;tert-butyl 4-(4-aminopyrazol-1-yl)butanoate;tert-butyl 4-[4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]butanoate;tert-butyl 4-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]butanoate;tert-butyl 4-(4-nitropyrazol-1-yl)butanoate;6-(2,2,2-trifluoroethoxy)-20-oxa-3,5,7,12,13,16,27-heptazatetracyclo[19.2.2.14,8.110,13]heptacosa-1(24),4,6,8(27),10(26),11,21(25),22-octaene
• SMILES: CC(C)(C)OC(=O)CCCn1cc(Cc2nc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)cn1.CC(C)(C)OC(=O)CCCn1cc(Cc2nc(NCc3ccc(OCCCBr)cc3)nc(OCC(F)(F)F)n2)cn1.CC(C)(C)OC(=O)CCCn1cc(N)cn1.CC(C)(C)OC(=O)CCCn1cc([N+](=O)[O-])cn1.FC(F)(F)COc1nc2nc(n1)NCc1ccc(cc1)OCCCNCCn1cc(cn1)C2.NCCn1cc(Cc2nc(NCc3ccc(OCCCBr)cc3)nc(OCC(F)(F)F)n2)cn1
• InChI: InChI=1S/C27H34BrF3N6O4.C24H29F3N6O4.C21H25BrF3N7O2.C21H24F3N7O2.C11H17N3O4.C11H19N3O2/c1-26(2,3)41-23(38)6-4-12-37-17-20(16-33-37)14-22-34-24(36-25(35-22)40-18-27(29,30)31)32-15-19-7-9-21(10-8-19)39-13-5-11-28;1-23(2,3)37-20(35)5-4-10-33-14-17(13-29-33)11-19-30-21(28-12-16-6-8-18(34)9-7-16)32-22(31-19)36-15-24(25,26)27;22-6-1-9-33-17-4-2-15(3-5-17)11-27-19-29-18(10-16-12-28-32(13-16)8-7-26)30-20(31-19)34-14-21(23,24)25;22-21(23,24)14-33-20-29-18-10-16-12-27-31(13-16)8-7-25-6-1-9-32-17-4-2-15(3-5-17)11-26-19(28-18)30-20;1-11(2,3)18-10(15)5-4-6-13-8-9(7-12-13)14(16)17;1-11(2,3)16-10(15)5-4-6-14-8-9(12)7-13-14/h7-10,16-17H,4-6,11-15,18H2,1-3H3,(H,32,34,35,36);6-9,13-14,34H,4-5,10-12,15H2,1-3H3,(H,28,30,31,32);2-5,12-13H,1,6-11,14,26H2,(H,27,29,30,31);2-5,12-13,25H,1,6-11,14H2,(H,26,28,29,30);7-8H,4-6H2,1-3H3;7-8H,4-6,12H2,1-3H3
• InChIKey: ZEEZXJCRXQYIGO-UHFFFAOYSA-N
• XLogP: 18.96
• TPSA: 606.97 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 49
• Rotatable Bonds: 50
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2654.44
LogP ≤ 5	18.96
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	49

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-aminoethyl)pyrazol-4-yl]methyl]-N-[[4-(3-bromopropoxy)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine;tert-butyl 4-(4-aminopyrazol-1-yl)butanoate;tert-butyl 4-[4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]butanoate;tert-butyl 4-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]butanoate;tert-butyl 4-(4-nitropyrazol-1-yl)butanoate;6-(2,2,2-trifluoroethoxy)-20-oxa-3,5,7,12,13,16,27-heptazatetracyclo[19.2.2.14,8.110,13]heptacosa-1(24),4,6,8(27),10(26),11,21(25),22-octaene?

The IUPAC name of 4-[[1-(2-aminoethyl)pyrazol-4-yl]methyl]-N-[[4-(3-bromopropoxy)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine;tert-butyl 4-(4-aminopyrazol-1-yl)butanoate;tert-butyl 4-[4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]butanoate;tert-butyl 4-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]butanoate;tert-butyl 4-(4-nitropyrazol-1-yl)butanoate;6-(2,2,2-trifluoroethoxy)-20-oxa-3,5,7,12,13,16,27-heptazatetracyclo[19.2.2.14,8.110,13]heptacosa-1(24),4,6,8(27),10(26),11,21(25),22-octaene (CID 162095586) is 4-[[1-(2-aminoethyl)pyrazol-4-yl]methyl]-N-[[4-(3-bromopropoxy)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine;tert-butyl 4-(4-aminopyrazol-1-yl)butanoate;tert-butyl 4-[4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]butanoate;tert-butyl 4-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]butanoate;tert-butyl 4-(4-nitropyrazol-1-yl)butanoate;6-(2,2,2-trifluoroethoxy)-20-oxa-3,5,7,12,13,16,27-heptazatetracyclo[19.2.2.14,8.110,13]heptacosa-1(24),4,6,8(27),10(26),11,21(25),22-octaene.

What is the SMILES notation for 4-[[1-(2-aminoethyl)pyrazol-4-yl]methyl]-N-[[4-(3-bromopropoxy)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine;tert-butyl 4-(4-aminopyrazol-1-yl)butanoate;tert-butyl 4-[4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]butanoate;tert-butyl 4-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]butanoate;tert-butyl 4-(4-nitropyrazol-1-yl)butanoate;6-(2,2,2-trifluoroethoxy)-20-oxa-3,5,7,12,13,16,27-heptazatetracyclo[19.2.2.14,8.110,13]heptacosa-1(24),4,6,8(27),10(26),11,21(25),22-octaene?

The canonical SMILES for 4-[[1-(2-aminoethyl)pyrazol-4-yl]methyl]-N-[[4-(3-bromopropoxy)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine;tert-butyl 4-(4-aminopyrazol-1-yl)butanoate;tert-butyl 4-[4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]butanoate;tert-butyl 4-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]butanoate;tert-butyl 4-(4-nitropyrazol-1-yl)butanoate;6-(2,2,2-trifluoroethoxy)-20-oxa-3,5,7,12,13,16,27-heptazatetracyclo[19.2.2.14,8.110,13]heptacosa-1(24),4,6,8(27),10(26),11,21(25),22-octaene is CC(C)(C)OC(=O)CCCn1cc(Cc2nc(NCc3ccc(O)cc3)nc(OCC(F)(F)F)n2)cn1.CC(C)(C)OC(=O)CCCn1cc(Cc2nc(NCc3ccc(OCCCBr)cc3)nc(OCC(F)(F)F)n2)cn1.CC(C)(C)OC(=O)CCCn1cc(N)cn1.CC(C)(C)OC(=O)CCCn1cc([N+](=O)[O-])cn1.FC(F)(F)COc1nc2nc(n1)NCc1ccc(cc1)OCCCNCCn1cc(cn1)C2.NCCn1cc(Cc2nc(NCc3ccc(OCCCBr)cc3)nc(OCC(F)(F)F)n2)cn1.

What is the InChIKey of 4-[[1-(2-aminoethyl)pyrazol-4-yl]methyl]-N-[[4-(3-bromopropoxy)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine;tert-butyl 4-(4-aminopyrazol-1-yl)butanoate;tert-butyl 4-[4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]butanoate;tert-butyl 4-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]butanoate;tert-butyl 4-(4-nitropyrazol-1-yl)butanoate;6-(2,2,2-trifluoroethoxy)-20-oxa-3,5,7,12,13,16,27-heptazatetracyclo[19.2.2.14,8.110,13]heptacosa-1(24),4,6,8(27),10(26),11,21(25),22-octaene?

The InChIKey is ZEEZXJCRXQYIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34BrF3N6O4.C24H29F3N6O4.C21H25BrF3N7O2.C21H24F3N7O2.C11H17N3O4.C11H19N3O2/c1-26(2,3)41-23(38)6-4-12-37-17-20(16-33-37)14-22-34-24(36-25(35-22)40-18-27(29,30)31)32-15-19-7-9-21(10-8-19)39-13-5-11-28;1-23(2,3)37-20(35)5-4-10-33-14-17(13-29-33)11-19-30-21(28-12-16-6-8-18(34)9-7-16)32-22(31-19)36-15-24(25,26)27;22-6-1-9-33-17-4-2-15(3-5-17)11-27-19-29-18(10-16-12-28-32(13-16)8-7-26)30-20(31-19)34-14-21(23,24)25;22-21(23,24)14-33-20-29-18-10-16-12-27-31(13-16)8-7-25-6-1-9-32-17-4-2-15(3-5-17)11-26-19(28-18)30-20;1-11(2,3)18-10(15)5-4-6-13-8-9(7-12-13)14(16)17;1-11(2,3)16-10(15)5-4-6-14-8-9(12)7-13-14/h7-10,16-17H,4-6,11-15,18H2,1-3H3,(H,32,34,35,36);6-9,13-14,34H,4-5,10-12,15H2,1-3H3,(H,28,30,31,32);2-5,12-13H,1,6-11,14,26H2,(H,27,29,30,31);2-5,12-13,25H,1,6-11,14H2,(H,26,28,29,30);7-8H,4-6H2,1-3H3;7-8H,4-6,12H2,1-3H3.

What are the key properties of 4-[[1-(2-aminoethyl)pyrazol-4-yl]methyl]-N-[[4-(3-bromopropoxy)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine;tert-butyl 4-(4-aminopyrazol-1-yl)butanoate;tert-butyl 4-[4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]butanoate;tert-butyl 4-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]butanoate;tert-butyl 4-(4-nitropyrazol-1-yl)butanoate;6-(2,2,2-trifluoroethoxy)-20-oxa-3,5,7,12,13,16,27-heptazatetracyclo[19.2.2.14,8.110,13]heptacosa-1(24),4,6,8(27),10(26),11,21(25),22-octaene?

4-[[1-(2-aminoethyl)pyrazol-4-yl]methyl]-N-[[4-(3-bromopropoxy)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine;tert-butyl 4-(4-aminopyrazol-1-yl)butanoate;tert-butyl 4-[4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]butanoate;tert-butyl 4-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]butanoate;tert-butyl 4-(4-nitropyrazol-1-yl)butanoate;6-(2,2,2-trifluoroethoxy)-20-oxa-3,5,7,12,13,16,27-heptazatetracyclo[19.2.2.14,8.110,13]heptacosa-1(24),4,6,8(27),10(26),11,21(25),22-octaene has a molecular weight of 2654.44 g/mol, XLogP of 18.96, 50 rotatable bonds, 8 hydrogen bond donors, and 49 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-(2-aminoethyl)pyrazol-4-yl]methyl]-N-[[4-(3-bromopropoxy)phenyl]methyl]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-amine;tert-butyl 4-(4-aminopyrazol-1-yl)butanoate;tert-butyl 4-[4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]butanoate;tert-butyl 4-[4-[[4-[(4-hydroxyphenyl)methylamino]-6-(2,2,2-trifluoroethoxy)-1,3,5-triazin-2-yl]methyl]pyrazol-1-yl]butanoate;tert-butyl 4-(4-nitropyrazol-1-yl)butanoate;6-(2,2,2-trifluoroethoxy)-20-oxa-3,5,7,12,13,16,27-heptazatetracyclo[19.2.2.14,8.110,13]heptacosa-1(24),4,6,8(27),10(26),11,21(25),22-octaene is sourced from PubChem (CID 162095586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).