6-amino-2-(butylamino)-9-[(3-ethylphenyl)methyl]-7H-purin-8-one;tris(6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one);bis(6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-7H-purin-8-one);8-bromo-2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine

C122H161BrN44O6 — CID 158776603

IUPAC6-amino-2-(butylamino)-9-[(3-ethylphenyl)methyl]-7H-purin-8-one;tris(6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one);bis(6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-7H-purin-8-one);8-bromo-2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C)nc3)c2n1.CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C)nc3)c2n1.CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(CC)cc3)c2n1.CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(CC)cc3)c2n1.CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(CC)cc3)c2n1.CCCCNc1nc(N)c2[nH]c(=O)n(Cc3cccc(CC)c3)c2n1.CCCCNc1nc(N)c2nc(Br)n(Cc3ccc(CC)cc3)c2n1
InChIInChI=1S/C18H23BrN6.4C18H24N6O.2C16H21N7O/c1-3-5-10-21-18-23-15(20)14-16(24-18)25(17(19)22-14)11-13-8-6-12(4-2)7-9-13;3*1-3-5-10-20-17-22-15(19)14-16(23-17)24(18(25)21-14)11-13-8-6-12(4-2)7-9-13;1-3-5-9-20-17-22-15(19)14-16(23-17)24(18(25)21-14)11-13-8-6-7-12(4-2)10-13;2*1-3-4-7-18-15-21-13(17)12-14(22-15)23(16(24)20-12)9-11-6-5-10(2)19-8-11/h6-9H,3-5,10-11H2,1-2H3,(H3,20,21,23,24);3*6-9H,3-5,10-11H2,1-2H3,(H,21,25)(H3,19,20,22,23);6-8,10H,3-5,9,11H2,1-2H3,(H,21,25)(H3,19,20,22,23);2*5-6,8H,3-4,7,9H2,1-2H3,(H,20,24)(H3,17,18,21,22)
InChIKeyIQNWXSJDPJDOFD-UHFFFAOYSA-N
MW2419.84 g/mol
LogP17.42
Rot. Bonds47

About 6-amino-2-(butylamino)-9-[(3-ethylphenyl)methyl]-7H-purin-8-one;tris(6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one);bis(6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-7H-purin-8-one);8-bromo-2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine

6-amino-2-(butylamino)-9-[(3-ethylphenyl)methyl]-7H-purin-8-one;tris(6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one);bis(6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-7H-purin-8-one);8-bromo-2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine (PubChem CID 158776603) has the molecular formula C122H161BrN44O6 and a molecular weight of 2419.84 g/mol. Its IUPAC name is 6-amino-2-(butylamino)-9-[(3-ethylphenyl)methyl]-7H-purin-8-one;tris(6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one);bis(6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-7H-purin-8-one);8-bromo-2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine.

Molecular Properties

Compound Name6-amino-2-(butylamino)-9-[(3-ethylphenyl)methyl]-7H-purin-8-one;tris(6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one);bis(6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-7H-purin-8-one);8-bromo-2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine
PubChem CID158776603
Molecular FormulaC122H161BrN44O6
Molecular Weight2419.84 g/mol
Exact Mass2417.28
IUPAC Name6-amino-2-(butylamino)-9-[(3-ethylphenyl)methyl]-7H-purin-8-one;tris(6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one);bis(6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-7H-purin-8-one);8-bromo-2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine
SMILESCCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C)nc3)c2n1.CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C)nc3)c2n1.CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(CC)cc3)c2n1.CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(CC)cc3)c2n1.CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(CC)cc3)c2n1.CCCCNc1nc(N)c2[nH]c(=O)n(Cc3cccc(CC)c3)c2n1.CCCCNc1nc(N)c2nc(Br)n(Cc3ccc(CC)cc3)c2n1
InChIInChI=1S/C18H23BrN6.4C18H24N6O.2C16H21N7O/c1-3-5-10-21-18-23-15(20)14-16(24-18)25(17(19)22-14)11-13-8-6-12(4-2)7-9-13;3*1-3-5-10-20-17-22-15(19)14-16(23-17)24(18(25)21-14)11-13-8-6-12(4-2)7-9-13;1-3-5-9-20-17-22-15(19)14-16(23-17)24(18(25)21-14)11-13-8-6-7-12(4-2)10-13;2*1-3-4-7-18-15-21-13(17)12-14(22-15)23(16(24)20-12)9-11-6-5-10(2)19-8-11/h6-9H,3-5,10-11H2,1-2H3,(H3,20,21,23,24);3*6-9H,3-5,10-11H2,1-2H3,(H,21,25)(H3,19,20,22,23);6-8,10H,3-5,9,11H2,1-2H3,(H,21,25)(H3,19,20,22,23);2*5-6,8H,3-4,7,9H2,1-2H3,(H,20,24)(H3,17,18,21,22)
InChIKeyIQNWXSJDPJDOFD-UHFFFAOYSA-N
XLogP17.42
TPSA717.15 Ų
H-Bond Donors20
H-Bond Acceptors44
Rotatable Bonds47
Heavy Atoms173
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002419.84
LogP ≤ 517.42
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

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

Analyze 6-amino-2-(butylamino)-9-[(3-ethylphenyl)methyl]-7H-purin-8-one;tris(6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one);bis(6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-7H-purin-8-one);8-bromo-2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine with MolForge

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Launch Full Analysis

Related Compounds

2-(benzimidazol-1-yl)-7-[5-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-2-pyridinyl]-9-(8-fluoro-2-methyl-3,4-dihydro-1H-isoquinolin-4-yl)purin-8-one
CID 143306646
2-(6-fluorobenzimidazol-1-yl)-6-[5-fluoro-1-[8-oxo-9-(1-pyridin-3-ylethyl)-7H-purin-2-yl]benzimidazol-2-yl]-9-(1-pyridin-3-ylethyl)-7H-purin-8-one
CID 143306757
3,7-bis(3-methyl-4-phenylphenyl)imidazo[4,5-b]pyridine;2-tert-butyl-3,7-bis[4-phenyl-3-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridine;N,N-dimethyl-3,7-bis(3-methyl-4-phenylphenyl)imidazo[4,5-b]pyridin-2-amine;N,N-dimethyl-3,7-bis(4-phenylphenyl)imidazo[4,5-b]pyridin-2-amine;N,N-dimethyl-3,7-bis[4-phenyl-3-(trifluoromethyl)phenyl]imidazo[4,5-b]pyridin-2-amine;2-methoxy-3,7-bis(4-phenylphenyl)imidazo[4,5-b]pyridine
CID 157116100
3-(3,3-difluorocyclobutyl)-1-[3-(1,3-dimethylpyrazol-4-yl)-7-methylisoquinolin-8-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide;3-(4,4-difluorocyclohexyl)-1-[3-(1,3-dimethylpyrazol-4-yl)isoquinolin-8-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide;3-(4,4-difluorocyclohexyl)-N-methyl-1-[2-(1-methylpyrazol-4-yl)-3-(trifluoromethyl)quinolin-5-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide
CID 157312835
5-[4-[[3,5-Bis[(4-pyrido[4,3-b]indol-5-ylphenyl)methyl]phenyl]methyl]phenyl]pyrido[4,3-b]indole;9-[4-[[3,5-bis[(4-pyrido[3,4-b]indol-9-ylphenyl)methyl]phenyl]methyl]phenyl]pyrido[3,4-b]indole;5-[4-[1,1,1,3,3,3-hexafluoro-2-(4-pyrido[4,3-b]indol-5-ylphenyl)propan-2-yl]phenyl]pyrido[4,3-b]indole;9-[4-[1,1,1,3,3,3-hexafluoro-2-(4-pyrido[3,4-b]indol-9-ylphenyl)propan-2-yl]phenyl]pyrido[3,4-b]indole;8-[4-[1,1,1,3,3,3-hexafluoro-2-[4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]propan-2-yl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;5-[4-[1-(4-pyrido[3,2-b]indol-5-ylphenyl)cyclohexyl]phenyl]pyrido[3,2-b]indole;9-[4-[1-(4-pyrido[2,3-b]indol-9-ylphenyl)cyclohexyl]phenyl]pyrido[3,4-b]indole;5-[4-[2-[4-[2-(4-pyrido[3,2-b]indol-5-ylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]pyrido[3,2-b]indole
CID 157456165
CID 157458247
CID 157458247
3-(3,3-difluorocyclobutyl)-N-methyl-1-[3-(1-methylpyrazol-3-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide;3-(4,4-difluorocyclohexyl)-1-[3-(1,3-dimethylpyrazol-4-yl)-7-methylisoquinolin-8-yl]-N-methyl-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide;3-(4,4-difluorocyclohexyl)-N-methyl-1-[3-(1-methylpyrazol-3-yl)isoquinolin-8-yl]-6,8-dihydro-5H-imidazo[1,5-a]pyrazine-7-carboxamide
CID 157520363
bis((E)-4-(dimethylamino)-N-[5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]but-2-enamide);(E)-4-(dimethylamino)-N-[5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]but-2-enamide;N-[5-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]prop-2-enamide;bis(N-[3-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]prop-2-enamide)
CID 157535380
8-Benzyl-8-(dimethylamino)-3-[4-methyl-6-(trifluoromethyl)-3-pyridinyl]-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-8-phenyl-3-[2-(piperazine-1-carbonyl)pyrimidin-5-yl]-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-8-phenyl-3-(2-pyrimidin-5-ylpyrimidin-5-yl)-1,3-diazaspiro[4.5]decan-2-one;8-(dimethylamino)-8-phenyl-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)-1,3-diazaspiro[4.5]decan-2-one
CID 157592768
9-[[3,5-Difluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;9-[[3-fluoro-4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-methyl-2-(2-propan-2-yl-3-pyridinyl)purin-8-one;methane;7-methyl-9-[[4-[1-(oxetan-3-yl)-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-2-(2-propan-2-yl-3-pyridinyl)purin-8-one
CID 157615684
2-[(2R,5R)-2-[(2-chloroimidazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;2-[(2R,5R)-2-[(2,4-dimethylimidazol-1-yl)methyl]-5-methylpiperazin-1-yl]-1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]ethanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-2-(imidazol-1-ylmethyl)-5-methylpiperazin-1-yl]ethanone;1-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[2-(trifluoromethyl)imidazol-1-yl]methyl]piperazin-1-yl]ethanone
CID 157670004
5-[4-[1,1,1,3,3,3-Hexafluoro-2-(4-pyrido[4,3-b]indol-5-ylphenyl)propan-2-yl]phenyl]pyrido[4,3-b]indole;5-[4-(4-pyrido[3,2-b]indol-5-ylphenyl)phenyl]pyrido[3,2-b]indole;5-[4-(4-pyrido[4,3-b]indol-5-ylphenyl)phenyl]pyrido[4,3-b]indole;9-[4-(4-pyrido[2,3-b]indol-9-ylphenyl)phenyl]pyrido[2,3-b]indole;9-[4-(4-pyrido[3,4-b]indol-9-ylphenyl)phenyl]pyrido[3,4-b]indole;5-[4-[2-[4-[2-(4-pyrido[4,3-b]indol-5-ylphenyl)propan-2-yl]phenyl]propan-2-yl]phenyl]pyrido[4,3-b]indole;8-[4-[4-[[4-[4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]methyl]phenyl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;bis(8-[4-[4-(4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)phenyl]phenyl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene)
CID 157750958

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-(butylamino)-9-[(3-ethylphenyl)methyl]-7H-purin-8-one;tris(6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one);bis(6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-7H-purin-8-one);8-bromo-2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine?
The IUPAC name of 6-amino-2-(butylamino)-9-[(3-ethylphenyl)methyl]-7H-purin-8-one;tris(6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one);bis(6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-7H-purin-8-one);8-bromo-2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine (CID 158776603) is 6-amino-2-(butylamino)-9-[(3-ethylphenyl)methyl]-7H-purin-8-one;tris(6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one);bis(6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-7H-purin-8-one);8-bromo-2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine.
What is the SMILES notation for 6-amino-2-(butylamino)-9-[(3-ethylphenyl)methyl]-7H-purin-8-one;tris(6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one);bis(6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-7H-purin-8-one);8-bromo-2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine?
The canonical SMILES for 6-amino-2-(butylamino)-9-[(3-ethylphenyl)methyl]-7H-purin-8-one;tris(6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one);bis(6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-7H-purin-8-one);8-bromo-2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine is CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C)nc3)c2n1.CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(C)nc3)c2n1.CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(CC)cc3)c2n1.CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(CC)cc3)c2n1.CCCCNc1nc(N)c2[nH]c(=O)n(Cc3ccc(CC)cc3)c2n1.CCCCNc1nc(N)c2[nH]c(=O)n(Cc3cccc(CC)c3)c2n1.CCCCNc1nc(N)c2nc(Br)n(Cc3ccc(CC)cc3)c2n1.
What is the InChIKey of 6-amino-2-(butylamino)-9-[(3-ethylphenyl)methyl]-7H-purin-8-one;tris(6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one);bis(6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-7H-purin-8-one);8-bromo-2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine?
The InChIKey is IQNWXSJDPJDOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrN6.4C18H24N6O.2C16H21N7O/c1-3-5-10-21-18-23-15(20)14-16(24-18)25(17(19)22-14)11-13-8-6-12(4-2)7-9-13;3*1-3-5-10-20-17-22-15(19)14-16(23-17)24(18(25)21-14)11-13-8-6-12(4-2)7-9-13;1-3-5-9-20-17-22-15(19)14-16(23-17)24(18(25)21-14)11-13-8-6-7-12(4-2)10-13;2*1-3-4-7-18-15-21-13(17)12-14(22-15)23(16(24)20-12)9-11-6-5-10(2)19-8-11/h6-9H,3-5,10-11H2,1-2H3,(H3,20,21,23,24);3*6-9H,3-5,10-11H2,1-2H3,(H,21,25)(H3,19,20,22,23);6-8,10H,3-5,9,11H2,1-2H3,(H,21,25)(H3,19,20,22,23);2*5-6,8H,3-4,7,9H2,1-2H3,(H,20,24)(H3,17,18,21,22).
What are the key properties of 6-amino-2-(butylamino)-9-[(3-ethylphenyl)methyl]-7H-purin-8-one;tris(6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one);bis(6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-7H-purin-8-one);8-bromo-2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine?
6-amino-2-(butylamino)-9-[(3-ethylphenyl)methyl]-7H-purin-8-one;tris(6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one);bis(6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-7H-purin-8-one);8-bromo-2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine has a molecular weight of 2419.84 g/mol, XLogP of 17.42, 47 rotatable bonds, 20 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-(butylamino)-9-[(3-ethylphenyl)methyl]-7H-purin-8-one;tris(6-amino-2-(butylamino)-9-[(4-ethylphenyl)methyl]-7H-purin-8-one);bis(6-amino-2-(butylamino)-9-[(6-methyl-3-pyridinyl)methyl]-7H-purin-8-one);8-bromo-2-N-butyl-9-[(4-ethylphenyl)methyl]purine-2,6-diamine is sourced from PubChem (CID 158776603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).