4-[[4-[2-(2-aminoethylamino)ethylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;5-ethoxy-4,6,8,14,21-pentazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-15-one;methyl 4-[[4-[2-(2-aminoethylamino)ethylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate;methyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate;methyl 4-[[4-ethoxy-6-[2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]ethylamino]-1,3,5-triazin-2-yl]methyl]benzoate

C110H159ClN28O22 — CID 159429375

About 4-[[4-[2-(2-aminoethylamino)ethylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;5-ethoxy-4,6,8,14,21-pentazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-15-one;methyl 4-[[4-[2-(2-aminoethylamino)ethylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate;methyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate;methyl 4-[[4-ethoxy-6-[2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]ethylamino]-1,3,5-triazin-2-yl]methyl]benzoate

4-[[4-[2-(2-aminoethylamino)ethylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;5-ethoxy-4,6,8,14,21-pentazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-15-one;methyl 4-[[4-[2-(2-aminoethylamino)ethylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate;methyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate;methyl 4-[[4-ethoxy-6-[2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]ethylamino]-1,3,5-triazin-2-yl]methyl]benzoate (PubChem CID 159429375) has the molecular formula C110H159ClN28O22 and a molecular weight of 2261.11 g/mol. Its IUPAC name is 4-[[4-[2-(2-aminoethylamino)ethylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;5-ethoxy-4,6,8,14,21-pentazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-15-one;methyl 4-[[4-[2-(2-aminoethylamino)ethylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate;methyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate;methyl 4-[[4-ethoxy-6-[2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]ethylamino]-1,3,5-triazin-2-yl]methyl]benzoate.

Molecular Properties

• Compound Name: 4-[[4-[2-(2-aminoethylamino)ethylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;5-ethoxy-4,6,8,14,21-pentazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-15-one;methyl 4-[[4-[2-(2-aminoethylamino)ethylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate;methyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate;methyl 4-[[4-ethoxy-6-[2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]ethylamino]-1,3,5-triazin-2-yl]methyl]benzoate
• PubChem CID: 159429375
• Molecular Formula: C110H159ClN28O22
• Molecular Weight: 2261.11 g/mol
• Exact Mass: 2259.19
• IUPAC Name: 4-[[4-[2-(2-aminoethylamino)ethylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;5-ethoxy-4,6,8,14,21-pentazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-15-one;methyl 4-[[4-[2-(2-aminoethylamino)ethylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate;methyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate;methyl 4-[[4-ethoxy-6-[2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]ethylamino]-1,3,5-triazin-2-yl]methyl]benzoate
• SMILES: CC(C)(C)OC(=O)NCCN(CCN)C(=O)OC(C)(C)C.CCOc1nc(Cc2ccc(C(=O)O)cc2)nc(NCCNCCN)n1.CCOc1nc(Cc2ccc(C(=O)OC)cc2)nc(NCCN(CCCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1.CCOc1nc(Cc2ccc(C(=O)OC)cc2)nc(NCCNCCN)n1.CCOc1nc(Cl)nc(Cc2ccc(C(=O)OC)cc2)n1.CCOc1nc2nc(n1)NCCCCCNC(=O)c1ccc(cc1)C2
• InChI: InChI=1S/C29H43N5O7.C18H26N6O3.C18H23N5O2.C17H24N6O3.C14H14ClN3O3.C14H29N3O4/c1-9-39-26-32-22(19-20-12-14-21(15-13-20)24(36)38-8)31-25(33-26)30-16-18-34(27(37)41-29(5,6)7)17-10-11-23(35)40-28(2,3)4;1-3-27-18-23-15(22-17(24-18)21-11-10-20-9-8-19)12-13-4-6-14(7-5-13)16(25)26-2;1-2-25-18-22-15-12-13-6-8-14(9-7-13)16(24)19-10-4-3-5-11-20-17(21-15)23-18;1-2-26-17-22-14(11-12-3-5-13(6-4-12)15(24)25)21-16(23-17)20-10-9-19-8-7-18;1-3-21-14-17-11(16-13(15)18-14)8-9-4-6-10(7-5-9)12(19)20-2;1-13(2,3)20-11(18)16-8-10-17(9-7-15)12(19)21-14(4,5)6/h12-15H,9-11,16-19H2,1-8H3,(H,30,31,32,33);4-7,20H,3,8-12,19H2,1-2H3,(H,21,22,23,24);6-9H,2-5,10-12H2,1H3,(H,19,24)(H,20,21,22,23);3-6,19H,2,7-11,18H2,1H3,(H,24,25)(H,20,21,22,23);4-7H,3,8H2,1-2H3;7-10,15H2,1-6H3,(H,16,18)
• InChIKey: LQUDKIALDZQIGH-UHFFFAOYSA-N
• XLogP: 11.74
• TPSA: 658.75 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 45
• Rotatable Bonds: 47
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2261.11
LogP ≤ 5	11.74
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-(2-aminoethylamino)ethylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;5-ethoxy-4,6,8,14,21-pentazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-15-one;methyl 4-[[4-[2-(2-aminoethylamino)ethylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate;methyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate;methyl 4-[[4-ethoxy-6-[2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]ethylamino]-1,3,5-triazin-2-yl]methyl]benzoate?

The IUPAC name of 4-[[4-[2-(2-aminoethylamino)ethylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;5-ethoxy-4,6,8,14,21-pentazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-15-one;methyl 4-[[4-[2-(2-aminoethylamino)ethylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate;methyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate;methyl 4-[[4-ethoxy-6-[2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]ethylamino]-1,3,5-triazin-2-yl]methyl]benzoate (CID 159429375) is 4-[[4-[2-(2-aminoethylamino)ethylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;5-ethoxy-4,6,8,14,21-pentazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-15-one;methyl 4-[[4-[2-(2-aminoethylamino)ethylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate;methyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate;methyl 4-[[4-ethoxy-6-[2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]ethylamino]-1,3,5-triazin-2-yl]methyl]benzoate.

What is the SMILES notation for 4-[[4-[2-(2-aminoethylamino)ethylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;5-ethoxy-4,6,8,14,21-pentazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-15-one;methyl 4-[[4-[2-(2-aminoethylamino)ethylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate;methyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate;methyl 4-[[4-ethoxy-6-[2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]ethylamino]-1,3,5-triazin-2-yl]methyl]benzoate?

The canonical SMILES for 4-[[4-[2-(2-aminoethylamino)ethylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;5-ethoxy-4,6,8,14,21-pentazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-15-one;methyl 4-[[4-[2-(2-aminoethylamino)ethylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate;methyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate;methyl 4-[[4-ethoxy-6-[2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]ethylamino]-1,3,5-triazin-2-yl]methyl]benzoate is CC(C)(C)OC(=O)NCCN(CCN)C(=O)OC(C)(C)C.CCOc1nc(Cc2ccc(C(=O)O)cc2)nc(NCCNCCN)n1.CCOc1nc(Cc2ccc(C(=O)OC)cc2)nc(NCCN(CCCC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)n1.CCOc1nc(Cc2ccc(C(=O)OC)cc2)nc(NCCNCCN)n1.CCOc1nc(Cl)nc(Cc2ccc(C(=O)OC)cc2)n1.CCOc1nc2nc(n1)NCCCCCNC(=O)c1ccc(cc1)C2.

What is the InChIKey of 4-[[4-[2-(2-aminoethylamino)ethylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;5-ethoxy-4,6,8,14,21-pentazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-15-one;methyl 4-[[4-[2-(2-aminoethylamino)ethylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate;methyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate;methyl 4-[[4-ethoxy-6-[2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]ethylamino]-1,3,5-triazin-2-yl]methyl]benzoate?

The InChIKey is LQUDKIALDZQIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N5O7.C18H26N6O3.C18H23N5O2.C17H24N6O3.C14H14ClN3O3.C14H29N3O4/c1-9-39-26-32-22(19-20-12-14-21(15-13-20)24(36)38-8)31-25(33-26)30-16-18-34(27(37)41-29(5,6)7)17-10-11-23(35)40-28(2,3)4;1-3-27-18-23-15(22-17(24-18)21-11-10-20-9-8-19)12-13-4-6-14(7-5-13)16(25)26-2;1-2-25-18-22-15-12-13-6-8-14(9-7-13)16(24)19-10-4-3-5-11-20-17(21-15)23-18;1-2-26-17-22-14(11-12-3-5-13(6-4-12)15(24)25)21-16(23-17)20-10-9-19-8-7-18;1-3-21-14-17-11(16-13(15)18-14)8-9-4-6-10(7-5-9)12(19)20-2;1-13(2,3)20-11(18)16-8-10-17(9-7-15)12(19)21-14(4,5)6/h12-15H,9-11,16-19H2,1-8H3,(H,30,31,32,33);4-7,20H,3,8-12,19H2,1-2H3,(H,21,22,23,24);6-9H,2-5,10-12H2,1H3,(H,19,24)(H,20,21,22,23);3-6,19H,2,7-11,18H2,1H3,(H,24,25)(H,20,21,22,23);4-7H,3,8H2,1-2H3;7-10,15H2,1-6H3,(H,16,18).

What are the key properties of 4-[[4-[2-(2-aminoethylamino)ethylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;5-ethoxy-4,6,8,14,21-pentazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-15-one;methyl 4-[[4-[2-(2-aminoethylamino)ethylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate;methyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate;methyl 4-[[4-ethoxy-6-[2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]ethylamino]-1,3,5-triazin-2-yl]methyl]benzoate?

4-[[4-[2-(2-aminoethylamino)ethylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;5-ethoxy-4,6,8,14,21-pentazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-15-one;methyl 4-[[4-[2-(2-aminoethylamino)ethylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate;methyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate;methyl 4-[[4-ethoxy-6-[2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]ethylamino]-1,3,5-triazin-2-yl]methyl]benzoate has a molecular weight of 2261.11 g/mol, XLogP of 11.74, 47 rotatable bonds, 12 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-(2-aminoethylamino)ethylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoic acid;tert-butyl N-(2-aminoethyl)-N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]carbamate;5-ethoxy-4,6,8,14,21-pentazatricyclo[14.2.2.13,7]henicosa-1(18),3(21),4,6,16,19-hexaen-15-one;methyl 4-[[4-[2-(2-aminoethylamino)ethylamino]-6-ethoxy-1,3,5-triazin-2-yl]methyl]benzoate;methyl 4-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)methyl]benzoate;methyl 4-[[4-ethoxy-6-[2-[(2-methylpropan-2-yl)oxycarbonyl-[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]ethylamino]-1,3,5-triazin-2-yl]methyl]benzoate is sourced from PubChem (CID 159429375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).