6-amino-2-(butylamino)-9-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-7H-purin-8-one;4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[2-(tert-butylamino)-2-oxoethyl]benzamide;4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-tert-butylbenzamide;4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-(3,3-dimethyl-2-oxobutyl)benzamide;tert-butyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate;tert-butyl 2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetate;N-[4-[2-butyl-4-(tert-butylamino)imidazo[4,5-c]quinolin-1-yl]oxybutyl]octadecanamide

C172H246N46O19 — CID 161428809

About 6-amino-2-(butylamino)-9-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-7H-purin-8-one;4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[2-(tert-butylamino)-2-oxoethyl]benzamide;4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-tert-butylbenzamide;4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-(3,3-dimethyl-2-oxobutyl)benzamide;tert-butyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate;tert-butyl 2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetate;N-[4-[2-butyl-4-(tert-butylamino)imidazo[4,5-c]quinolin-1-yl]oxybutyl]octadecanamide

6-amino-2-(butylamino)-9-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-7H-purin-8-one;4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[2-(tert-butylamino)-2-oxoethyl]benzamide;4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-tert-butylbenzamide;4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-(3,3-dimethyl-2-oxobutyl)benzamide;tert-butyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate;tert-butyl 2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetate;N-[4-[2-butyl-4-(tert-butylamino)imidazo[4,5-c]quinolin-1-yl]oxybutyl]octadecanamide (PubChem CID 161428809) has the molecular formula C172H246N46O19 and a molecular weight of 3262.16 g/mol. Its IUPAC name is 6-amino-2-(butylamino)-9-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-7H-purin-8-one;4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[2-(tert-butylamino)-2-oxoethyl]benzamide;4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-tert-butylbenzamide;4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-(3,3-dimethyl-2-oxobutyl)benzamide;tert-butyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate;tert-butyl 2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetate;N-[4-[2-butyl-4-(tert-butylamino)imidazo[4,5-c]quinolin-1-yl]oxybutyl]octadecanamide.

Molecular Properties

• Compound Name: 6-amino-2-(butylamino)-9-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-7H-purin-8-one;4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[2-(tert-butylamino)-2-oxoethyl]benzamide;4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-tert-butylbenzamide;4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-(3,3-dimethyl-2-oxobutyl)benzamide;tert-butyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate;tert-butyl 2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetate;N-[4-[2-butyl-4-(tert-butylamino)imidazo[4,5-c]quinolin-1-yl]oxybutyl]octadecanamide
• PubChem CID: 161428809
• Molecular Formula: C172H246N46O19
• Molecular Weight: 3262.16 g/mol
• Exact Mass: 3259.97
• IUPAC Name: 6-amino-2-(butylamino)-9-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-7H-purin-8-one;4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[2-(tert-butylamino)-2-oxoethyl]benzamide;4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-tert-butylbenzamide;4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-(3,3-dimethyl-2-oxobutyl)benzamide;tert-butyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate;tert-butyl 2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetate;N-[4-[2-butyl-4-(tert-butylamino)imidazo[4,5-c]quinolin-1-yl]oxybutyl]octadecanamide
• SMILES: CCCCCCCCCCCCCCCCCC(=O)NCCCCOn1c(CCCC)nc2c(NC(C)(C)C)nc3ccccc3c21.CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)C(C)(C)C)cc3)c2n1.CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NC(C)(C)C)cc3)c2n1.CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NCC(=O)C(C)(C)C)cc3)c2n1.CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NCC(=O)NC(C)(C)C)cc3)c2n1.CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NCC(=O)OC(C)(C)C)cc3)c2n1.CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)OC(C)(C)C)cc3)c2n1
• InChI: InChI=1S/C40H67N5O2.C23H32N8O3.C23H31N7O4.C23H31N7O3.C21H29N7O2.C21H28N6O3.C21H28N6O2/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-30-36(46)41-31-25-26-32-47-45-35(29-9-7-2)43-37-38(45)33-27-23-24-28-34(33)42-39(37)44-40(3,4)5;1-5-6-11-25-21-28-18(24)17-19(29-21)31(22(34)27-17)13-14-7-9-15(10-8-14)20(33)26-12-16(32)30-23(2,3)4;1-5-6-11-25-21-28-18(24)17-19(29-21)30(22(33)27-17)13-14-7-9-15(10-8-14)20(32)26-12-16(31)34-23(2,3)4;1-5-6-11-25-21-28-18(24)17-19(29-21)30(22(33)27-17)13-14-7-9-15(10-8-14)20(32)26-12-16(31)23(2,3)4;1-5-6-11-23-19-25-16(22)15-17(26-19)28(20(30)24-15)12-13-7-9-14(10-8-13)18(29)27-21(2,3)4;1-5-6-11-23-19-25-16(22)15-17(26-19)27(20(29)24-15)12-13-7-9-14(10-8-13)18(28)30-21(2,3)4;1-5-6-11-23-19-25-17(22)15-18(26-19)27(20(29)24-15)12-13-7-9-14(10-8-13)16(28)21(2,3)4/h23-24,27-28H,6-22,25-26,29-32H2,1-5H3,(H,41,46)(H,42,44);7-10H,5-6,11-13H2,1-4H3,(H,26,33)(H,27,34)(H,30,32)(H3,24,25,28,29);7-10H,5-6,11-13H2,1-4H3,(H,26,32)(H,27,33)(H3,24,25,28,29);7-10H,5-6,11-13H2,1-4H3,(H,26,32)(H,27,33)(H3,24,25,28,29);7-10H,5-6,11-12H2,1-4H3,(H,24,30)(H,27,29)(H3,22,23,25,26);7-10H,5-6,11-12H2,1-4H3,(H,24,29)(H3,22,23,25,26);7-10H,5-6,11-12H2,1-4H3,(H,24,29)(H3,22,23,25,26)
• InChIKey: VXSQTSHPMYBFEG-UHFFFAOYSA-N
• XLogP: 25.27
• TPSA: 923.03 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 53
• Rotatable Bonds: 74
• Heavy Atoms: 237
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3262.16
LogP ≤ 5	25.27
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	53

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(butylamino)-9-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-7H-purin-8-one;4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[2-(tert-butylamino)-2-oxoethyl]benzamide;4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-tert-butylbenzamide;4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-(3,3-dimethyl-2-oxobutyl)benzamide;tert-butyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate;tert-butyl 2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetate;N-[4-[2-butyl-4-(tert-butylamino)imidazo[4,5-c]quinolin-1-yl]oxybutyl]octadecanamide?

The IUPAC name of 6-amino-2-(butylamino)-9-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-7H-purin-8-one;4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[2-(tert-butylamino)-2-oxoethyl]benzamide;4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-tert-butylbenzamide;4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-(3,3-dimethyl-2-oxobutyl)benzamide;tert-butyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate;tert-butyl 2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetate;N-[4-[2-butyl-4-(tert-butylamino)imidazo[4,5-c]quinolin-1-yl]oxybutyl]octadecanamide (CID 161428809) is 6-amino-2-(butylamino)-9-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-7H-purin-8-one;4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[2-(tert-butylamino)-2-oxoethyl]benzamide;4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-tert-butylbenzamide;4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-(3,3-dimethyl-2-oxobutyl)benzamide;tert-butyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate;tert-butyl 2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetate;N-[4-[2-butyl-4-(tert-butylamino)imidazo[4,5-c]quinolin-1-yl]oxybutyl]octadecanamide.

What is the SMILES notation for 6-amino-2-(butylamino)-9-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-7H-purin-8-one;4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[2-(tert-butylamino)-2-oxoethyl]benzamide;4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-tert-butylbenzamide;4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-(3,3-dimethyl-2-oxobutyl)benzamide;tert-butyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate;tert-butyl 2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetate;N-[4-[2-butyl-4-(tert-butylamino)imidazo[4,5-c]quinolin-1-yl]oxybutyl]octadecanamide?

The canonical SMILES for 6-amino-2-(butylamino)-9-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-7H-purin-8-one;4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[2-(tert-butylamino)-2-oxoethyl]benzamide;4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-tert-butylbenzamide;4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-(3,3-dimethyl-2-oxobutyl)benzamide;tert-butyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate;tert-butyl 2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetate;N-[4-[2-butyl-4-(tert-butylamino)imidazo[4,5-c]quinolin-1-yl]oxybutyl]octadecanamide is CCCCCCCCCCCCCCCCCC(=O)NCCCCOn1c(CCCC)nc2c(NC(C)(C)C)nc3ccccc3c21.CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)C(C)(C)C)cc3)c2n1.CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NC(C)(C)C)cc3)c2n1.CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NCC(=O)C(C)(C)C)cc3)c2n1.CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NCC(=O)NC(C)(C)C)cc3)c2n1.CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)NCC(=O)OC(C)(C)C)cc3)c2n1.CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C(=O)OC(C)(C)C)cc3)c2n1.

What is the InChIKey of 6-amino-2-(butylamino)-9-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-7H-purin-8-one;4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[2-(tert-butylamino)-2-oxoethyl]benzamide;4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-tert-butylbenzamide;4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-(3,3-dimethyl-2-oxobutyl)benzamide;tert-butyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate;tert-butyl 2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetate;N-[4-[2-butyl-4-(tert-butylamino)imidazo[4,5-c]quinolin-1-yl]oxybutyl]octadecanamide?

The InChIKey is VXSQTSHPMYBFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H67N5O2.C23H32N8O3.C23H31N7O4.C23H31N7O3.C21H29N7O2.C21H28N6O3.C21H28N6O2/c1-6-8-10-11-12-13-14-15-16-17-18-19-20-21-22-30-36(46)41-31-25-26-32-47-45-35(29-9-7-2)43-37-38(45)33-27-23-24-28-34(33)42-39(37)44-40(3,4)5;1-5-6-11-25-21-28-18(24)17-19(29-21)31(22(34)27-17)13-14-7-9-15(10-8-14)20(33)26-12-16(32)30-23(2,3)4;1-5-6-11-25-21-28-18(24)17-19(29-21)30(22(33)27-17)13-14-7-9-15(10-8-14)20(32)26-12-16(31)34-23(2,3)4;1-5-6-11-25-21-28-18(24)17-19(29-21)30(22(33)27-17)13-14-7-9-15(10-8-14)20(32)26-12-16(31)23(2,3)4;1-5-6-11-23-19-25-16(22)15-17(26-19)28(20(30)24-15)12-13-7-9-14(10-8-13)18(29)27-21(2,3)4;1-5-6-11-23-19-25-16(22)15-17(26-19)27(20(29)24-15)12-13-7-9-14(10-8-13)18(28)30-21(2,3)4;1-5-6-11-23-19-25-17(22)15-18(26-19)27(20(29)24-15)12-13-7-9-14(10-8-13)16(28)21(2,3)4/h23-24,27-28H,6-22,25-26,29-32H2,1-5H3,(H,41,46)(H,42,44);7-10H,5-6,11-13H2,1-4H3,(H,26,33)(H,27,34)(H,30,32)(H3,24,25,28,29);7-10H,5-6,11-13H2,1-4H3,(H,26,32)(H,27,33)(H3,24,25,28,29);7-10H,5-6,11-13H2,1-4H3,(H,26,32)(H,27,33)(H3,24,25,28,29);7-10H,5-6,11-12H2,1-4H3,(H,24,30)(H,27,29)(H3,22,23,25,26);7-10H,5-6,11-12H2,1-4H3,(H,24,29)(H3,22,23,25,26);7-10H,5-6,11-12H2,1-4H3,(H,24,29)(H3,22,23,25,26).

What are the key properties of 6-amino-2-(butylamino)-9-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-7H-purin-8-one;4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[2-(tert-butylamino)-2-oxoethyl]benzamide;4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-tert-butylbenzamide;4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-(3,3-dimethyl-2-oxobutyl)benzamide;tert-butyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate;tert-butyl 2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetate;N-[4-[2-butyl-4-(tert-butylamino)imidazo[4,5-c]quinolin-1-yl]oxybutyl]octadecanamide?

6-amino-2-(butylamino)-9-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-7H-purin-8-one;4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[2-(tert-butylamino)-2-oxoethyl]benzamide;4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-tert-butylbenzamide;4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-(3,3-dimethyl-2-oxobutyl)benzamide;tert-butyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate;tert-butyl 2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetate;N-[4-[2-butyl-4-(tert-butylamino)imidazo[4,5-c]quinolin-1-yl]oxybutyl]octadecanamide has a molecular weight of 3262.16 g/mol, XLogP of 25.27, 74 rotatable bonds, 25 hydrogen bond donors, and 53 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-(butylamino)-9-[[4-(2,2-dimethylpropanoyl)phenyl]methyl]-7H-purin-8-one;4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[2-(tert-butylamino)-2-oxoethyl]benzamide;4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-tert-butylbenzamide;4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-(3,3-dimethyl-2-oxobutyl)benzamide;tert-butyl 4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoate;tert-butyl 2-[[4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]benzoyl]amino]acetate;N-[4-[2-butyl-4-(tert-butylamino)imidazo[4,5-c]quinolin-1-yl]oxybutyl]octadecanamide is sourced from PubChem (CID 161428809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).