N-(3-amino-2,2-dimethylpropyl)-4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzamide;4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzoic acid;tert-butyl N-(3-amino-2,2-dimethylpropyl)carbamate;tert-butyl 4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzoate;tert-butyl N-[3-[[4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzoyl]amino]-2,2-dimethylpropyl]carbamate;20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one

C154H200Br4F3N23O21 — CID 159466390

About N-(3-amino-2,2-dimethylpropyl)-4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzamide;4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzoic acid;tert-butyl N-(3-amino-2,2-dimethylpropyl)carbamate;tert-butyl 4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzoate;tert-butyl N-[3-[[4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzoyl]amino]-2,2-dimethylpropyl]carbamate;20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one

N-(3-amino-2,2-dimethylpropyl)-4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzamide;4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzoic acid;tert-butyl N-(3-amino-2,2-dimethylpropyl)carbamate;tert-butyl 4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzoate;tert-butyl N-[3-[[4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzoyl]amino]-2,2-dimethylpropyl]carbamate;20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one (PubChem CID 159466390) has the molecular formula C154H200Br4F3N23O21 and a molecular weight of 3086.04 g/mol. Its IUPAC name is N-(3-amino-2,2-dimethylpropyl)-4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzamide;4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzoic acid;tert-butyl N-(3-amino-2,2-dimethylpropyl)carbamate;tert-butyl 4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzoate;tert-butyl N-[3-[[4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzoyl]amino]-2,2-dimethylpropyl]carbamate;20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one.

Molecular Properties

• Compound Name: N-(3-amino-2,2-dimethylpropyl)-4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzamide;4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzoic acid;tert-butyl N-(3-amino-2,2-dimethylpropyl)carbamate;tert-butyl 4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzoate;tert-butyl N-[3-[[4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzoyl]amino]-2,2-dimethylpropyl]carbamate;20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one
• PubChem CID: 159466390
• Molecular Formula: C154H200Br4F3N23O21
• Molecular Weight: 3086.04 g/mol
• Exact Mass: 3080.20
• IUPAC Name: N-(3-amino-2,2-dimethylpropyl)-4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzamide;4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzoic acid;tert-butyl N-(3-amino-2,2-dimethylpropyl)carbamate;tert-butyl 4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzoate;tert-butyl N-[3-[[4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzoyl]amino]-2,2-dimethylpropyl]carbamate;20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one
• SMILES: CC(C)(CN)CNC(=O)OC(C)(C)C.CC1(C)CNCCCOc2ccc(cc2)CNc2cc(OCC(F)(F)F)nc(n2)Cc2ccc(cc2)C(=O)NC1.CCOc1cc(NCc2ccc(OCCCBr)cc2)nc(Cc2ccc(C(=O)NCC(C)(C)CN)cc2)n1.CCOc1cc(NCc2ccc(OCCCBr)cc2)nc(Cc2ccc(C(=O)NCC(C)(C)CNC(=O)OC(C)(C)C)cc2)n1.CCOc1cc(NCc2ccc(OCCCBr)cc2)nc(Cc2ccc(C(=O)O)cc2)n1.CCOc1cc(NCc2ccc(OCCCBr)cc2)nc(Cc2ccc(C(=O)OC(C)(C)C)cc2)n1
• InChI: InChI=1S/C34H46BrN5O5.C29H38BrN5O3.C29H34F3N5O3.C28H34BrN3O4.C24H26BrN3O4.C10H22N2O2/c1-7-43-30-20-28(36-21-25-11-15-27(16-12-25)44-18-8-17-35)39-29(40-30)19-24-9-13-26(14-10-24)31(41)37-22-34(5,6)23-38-32(42)45-33(2,3)4;1-4-37-27-17-25(32-18-22-8-12-24(13-9-22)38-15-5-14-30)34-26(35-27)16-21-6-10-23(11-7-21)28(36)33-20-29(2,3)19-31;1-28(2)17-33-12-3-13-39-23-10-6-21(7-11-23)16-34-24-15-26(40-19-29(30,31)32)37-25(36-24)14-20-4-8-22(9-5-20)27(38)35-18-28;1-5-34-26-18-24(30-19-21-9-13-23(14-10-21)35-16-6-15-29)31-25(32-26)17-20-7-11-22(12-8-20)27(33)36-28(2,3)4;1-2-31-23-15-21(26-16-18-6-10-20(11-7-18)32-13-3-12-25)27-22(28-23)14-17-4-8-19(9-5-17)24(29)30;1-9(2,3)14-8(13)12-7-10(4,5)6-11/h9-16,20H,7-8,17-19,21-23H2,1-6H3,(H,37,41)(H,38,42)(H,36,39,40);6-13,17H,4-5,14-16,18-20,31H2,1-3H3,(H,33,36)(H,32,34,35);4-11,15,33H,3,12-14,16-19H2,1-2H3,(H,35,38)(H,34,36,37);7-14,18H,5-6,15-17,19H2,1-4H3,(H,30,31,32);4-11,15H,2-3,12-14,16H2,1H3,(H,29,30)(H,26,27,28);6-7,11H2,1-5H3,(H,12,13)
• InChIKey: LVFVJGQDOZNQON-UHFFFAOYSA-N
• XLogP: 28.86
• TPSA: 572.98 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 38
• Rotatable Bonds: 60
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3086.04
LogP ≤ 5	28.86
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	38

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'}

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2,2-dimethylpropyl)-4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzamide;4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzoic acid;tert-butyl N-(3-amino-2,2-dimethylpropyl)carbamate;tert-butyl 4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzoate;tert-butyl N-[3-[[4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzoyl]amino]-2,2-dimethylpropyl]carbamate;20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one?

The IUPAC name of N-(3-amino-2,2-dimethylpropyl)-4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzamide;4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzoic acid;tert-butyl N-(3-amino-2,2-dimethylpropyl)carbamate;tert-butyl 4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzoate;tert-butyl N-[3-[[4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzoyl]amino]-2,2-dimethylpropyl]carbamate;20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one (CID 159466390) is N-(3-amino-2,2-dimethylpropyl)-4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzamide;4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzoic acid;tert-butyl N-(3-amino-2,2-dimethylpropyl)carbamate;tert-butyl 4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzoate;tert-butyl N-[3-[[4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzoyl]amino]-2,2-dimethylpropyl]carbamate;20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one.

What is the SMILES notation for N-(3-amino-2,2-dimethylpropyl)-4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzamide;4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzoic acid;tert-butyl N-(3-amino-2,2-dimethylpropyl)carbamate;tert-butyl 4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzoate;tert-butyl N-[3-[[4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzoyl]amino]-2,2-dimethylpropyl]carbamate;20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one?

The canonical SMILES for N-(3-amino-2,2-dimethylpropyl)-4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzamide;4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzoic acid;tert-butyl N-(3-amino-2,2-dimethylpropyl)carbamate;tert-butyl 4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzoate;tert-butyl N-[3-[[4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzoyl]amino]-2,2-dimethylpropyl]carbamate;20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one is CC(C)(CN)CNC(=O)OC(C)(C)C.CC1(C)CNCCCOc2ccc(cc2)CNc2cc(OCC(F)(F)F)nc(n2)Cc2ccc(cc2)C(=O)NC1.CCOc1cc(NCc2ccc(OCCCBr)cc2)nc(Cc2ccc(C(=O)NCC(C)(C)CN)cc2)n1.CCOc1cc(NCc2ccc(OCCCBr)cc2)nc(Cc2ccc(C(=O)NCC(C)(C)CNC(=O)OC(C)(C)C)cc2)n1.CCOc1cc(NCc2ccc(OCCCBr)cc2)nc(Cc2ccc(C(=O)O)cc2)n1.CCOc1cc(NCc2ccc(OCCCBr)cc2)nc(Cc2ccc(C(=O)OC(C)(C)C)cc2)n1.

What is the InChIKey of N-(3-amino-2,2-dimethylpropyl)-4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzamide;4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzoic acid;tert-butyl N-(3-amino-2,2-dimethylpropyl)carbamate;tert-butyl 4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzoate;tert-butyl N-[3-[[4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzoyl]amino]-2,2-dimethylpropyl]carbamate;20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one?

The InChIKey is LVFVJGQDOZNQON-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H46BrN5O5.C29H38BrN5O3.C29H34F3N5O3.C28H34BrN3O4.C24H26BrN3O4.C10H22N2O2/c1-7-43-30-20-28(36-21-25-11-15-27(16-12-25)44-18-8-17-35)39-29(40-30)19-24-9-13-26(14-10-24)31(41)37-22-34(5,6)23-38-32(42)45-33(2,3)4;1-4-37-27-17-25(32-18-22-8-12-24(13-9-22)38-15-5-14-30)34-26(35-27)16-21-6-10-23(11-7-21)28(36)33-20-29(2,3)19-31;1-28(2)17-33-12-3-13-39-23-10-6-21(7-11-23)16-34-24-15-26(40-19-29(30,31)32)37-25(36-24)14-20-4-8-22(9-5-20)27(38)35-18-28;1-5-34-26-18-24(30-19-21-9-13-23(14-10-21)35-16-6-15-29)31-25(32-26)17-20-7-11-22(12-8-20)27(33)36-28(2,3)4;1-2-31-23-15-21(26-16-18-6-10-20(11-7-18)32-13-3-12-25)27-22(28-23)14-17-4-8-19(9-5-17)24(29)30;1-9(2,3)14-8(13)12-7-10(4,5)6-11/h9-16,20H,7-8,17-19,21-23H2,1-6H3,(H,37,41)(H,38,42)(H,36,39,40);6-13,17H,4-5,14-16,18-20,31H2,1-3H3,(H,33,36)(H,32,34,35);4-11,15,33H,3,12-14,16-19H2,1-2H3,(H,35,38)(H,34,36,37);7-14,18H,5-6,15-17,19H2,1-4H3,(H,30,31,32);4-11,15H,2-3,12-14,16H2,1H3,(H,29,30)(H,26,27,28);6-7,11H2,1-5H3,(H,12,13).

What are the key properties of N-(3-amino-2,2-dimethylpropyl)-4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzamide;4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzoic acid;tert-butyl N-(3-amino-2,2-dimethylpropyl)carbamate;tert-butyl 4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzoate;tert-butyl N-[3-[[4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzoyl]amino]-2,2-dimethylpropyl]carbamate;20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one?

N-(3-amino-2,2-dimethylpropyl)-4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzamide;4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzoic acid;tert-butyl N-(3-amino-2,2-dimethylpropyl)carbamate;tert-butyl 4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzoate;tert-butyl N-[3-[[4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzoyl]amino]-2,2-dimethylpropyl]carbamate;20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one has a molecular weight of 3086.04 g/mol, XLogP of 28.86, 60 rotatable bonds, 14 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-amino-2,2-dimethylpropyl)-4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzamide;4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzoic acid;tert-butyl N-(3-amino-2,2-dimethylpropyl)carbamate;tert-butyl 4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzoate;tert-butyl N-[3-[[4-[[4-[[4-(3-bromopropoxy)phenyl]methylamino]-6-ethoxypyrimidin-2-yl]methyl]benzoyl]amino]-2,2-dimethylpropyl]carbamate;20,20-dimethyl-5-(2,2,2-trifluoroethoxy)-14-oxa-4,8,18,22,31-pentazatetracyclo[22.2.2.210,13.13,7]hentriaconta-1(26),3(31),4,6,10(30),11,13(29),24,27-nonaen-23-one is sourced from PubChem (CID 159466390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).