bis(8-(3-bromo-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine);8-(3-bromo-5-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-phenylethyl)purin-6-amine;8-(3-isocyano-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine

C89H82Br3ClN26S5 — CID 158362655

IUPACbis(8-(3-bromo-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine);8-(3-bromo-5-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-phenylethyl)purin-6-amine;8-(3-isocyano-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine
SMILESC#CCCCn1c(Sc2cc(C)cc(Br)c2)nc2c(N)ncnc21.C#CCCCn1c(Sc2cc(C)cc(Br)c2)nc2c(N)ncnc21.Cc1cc(Cl)cc(Sc2nc3c(N)ncnc3n2CCc2ccccc2)c1.[C-]#[N+]c1cc(C)cc(Sc2nc3c(N)ncnc3n2CCCC#C)c1.[H]/N=c1\ncn(CCCC#C)c2nc(Sc3cc(C)cc(Br)c3)[nH]c12
InChIInChI=1S/C20H18ClN5S.C18H16N6S.3C17H16BrN5S/c1-13-9-15(21)11-16(10-13)27-20-25-17-18(22)23-12-24-19(17)26(20)8-7-14-5-3-2-4-6-14;1-4-5-6-7-24-17-15(16(19)21-11-22-17)23-18(24)25-14-9-12(2)8-13(10-14)20-3;1-3-4-5-6-23-10-20-15(19)14-16(23)22-17(21-14)24-13-8-11(2)7-12(18)9-13;2*1-3-4-5-6-23-16-14(15(19)20-10-21-16)22-17(23)24-13-8-11(2)7-12(18)9-13/h2-6,9-12H,7-8H2,1H3,(H2,22,23,24);1,8-11H,5-7H2,2H3,(H2,19,21,22);1,7-10,19H,4-6H2,2H3,(H,21,22);2*1,7-10H,4-6H2,2H3,(H2,19,20,21)/b;;19-15-;;
InChIKeyBTTDCNGUHZSDST-JNWKCYARSA-N
MW1951.32 g/mol
LogP20.56
Rot. Bonds25

About bis(8-(3-bromo-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine);8-(3-bromo-5-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-phenylethyl)purin-6-amine;8-(3-isocyano-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine

bis(8-(3-bromo-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine);8-(3-bromo-5-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-phenylethyl)purin-6-amine;8-(3-isocyano-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine (PubChem CID 158362655) has the molecular formula C89H82Br3ClN26S5 and a molecular weight of 1951.32 g/mol. Its IUPAC name is bis(8-(3-bromo-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine);8-(3-bromo-5-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-phenylethyl)purin-6-amine;8-(3-isocyano-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine.

Molecular Properties

Compound Namebis(8-(3-bromo-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine);8-(3-bromo-5-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-phenylethyl)purin-6-amine;8-(3-isocyano-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine
PubChem CID158362655
Molecular FormulaC89H82Br3ClN26S5
Molecular Weight1951.32 g/mol
Exact Mass1946.31
IUPAC Namebis(8-(3-bromo-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine);8-(3-bromo-5-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-phenylethyl)purin-6-amine;8-(3-isocyano-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine
SMILESC#CCCCn1c(Sc2cc(C)cc(Br)c2)nc2c(N)ncnc21.C#CCCCn1c(Sc2cc(C)cc(Br)c2)nc2c(N)ncnc21.Cc1cc(Cl)cc(Sc2nc3c(N)ncnc3n2CCc2ccccc2)c1.[C-]#[N+]c1cc(C)cc(Sc2nc3c(N)ncnc3n2CCCC#C)c1.[H]/N=c1\ncn(CCCC#C)c2nc(Sc3cc(C)cc(Br)c3)[nH]c12
InChIInChI=1S/C20H18ClN5S.C18H16N6S.3C17H16BrN5S/c1-13-9-15(21)11-16(10-13)27-20-25-17-18(22)23-12-24-19(17)26(20)8-7-14-5-3-2-4-6-14;1-4-5-6-7-24-17-15(16(19)21-11-22-17)23-18(24)25-14-9-12(2)8-13(10-14)20-3;1-3-4-5-6-23-10-20-15(19)14-16(23)22-17(21-14)24-13-8-11(2)7-12(18)9-13;2*1-3-4-5-6-23-16-14(15(19)20-10-21-16)22-17(23)24-13-8-11(2)7-12(18)9-13/h2-6,9-12H,7-8H2,1H3,(H2,22,23,24);1,8-11H,5-7H2,2H3,(H2,19,21,22);1,7-10,19H,4-6H2,2H3,(H,21,22);2*1,7-10H,4-6H2,2H3,(H2,19,20,21)/b;;19-15-;;
InChIKeyBTTDCNGUHZSDST-JNWKCYARSA-N
XLogP20.56
TPSA353.19 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds25
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001951.32
LogP ≤ 520.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze bis(8-(3-bromo-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine);8-(3-bromo-5-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-phenylethyl)purin-6-amine;8-(3-isocyano-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(8-(3-bromo-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine);8-(3-bromo-5-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-phenylethyl)purin-6-amine;8-(3-isocyano-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine?
The IUPAC name of bis(8-(3-bromo-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine);8-(3-bromo-5-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-phenylethyl)purin-6-amine;8-(3-isocyano-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine (CID 158362655) is bis(8-(3-bromo-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine);8-(3-bromo-5-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-phenylethyl)purin-6-amine;8-(3-isocyano-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine.
What is the SMILES notation for bis(8-(3-bromo-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine);8-(3-bromo-5-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-phenylethyl)purin-6-amine;8-(3-isocyano-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine?
The canonical SMILES for bis(8-(3-bromo-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine);8-(3-bromo-5-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-phenylethyl)purin-6-amine;8-(3-isocyano-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine is C#CCCCn1c(Sc2cc(C)cc(Br)c2)nc2c(N)ncnc21.C#CCCCn1c(Sc2cc(C)cc(Br)c2)nc2c(N)ncnc21.Cc1cc(Cl)cc(Sc2nc3c(N)ncnc3n2CCc2ccccc2)c1.[C-]#[N+]c1cc(C)cc(Sc2nc3c(N)ncnc3n2CCCC#C)c1.[H]/N=c1\ncn(CCCC#C)c2nc(Sc3cc(C)cc(Br)c3)[nH]c12.
What is the InChIKey of bis(8-(3-bromo-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine);8-(3-bromo-5-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-phenylethyl)purin-6-amine;8-(3-isocyano-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine?
The InChIKey is BTTDCNGUHZSDST-JNWKCYARSA-N. The full InChI is InChI=1S/C20H18ClN5S.C18H16N6S.3C17H16BrN5S/c1-13-9-15(21)11-16(10-13)27-20-25-17-18(22)23-12-24-19(17)26(20)8-7-14-5-3-2-4-6-14;1-4-5-6-7-24-17-15(16(19)21-11-22-17)23-18(24)25-14-9-12(2)8-13(10-14)20-3;1-3-4-5-6-23-10-20-15(19)14-16(23)22-17(21-14)24-13-8-11(2)7-12(18)9-13;2*1-3-4-5-6-23-16-14(15(19)20-10-21-16)22-17(23)24-13-8-11(2)7-12(18)9-13/h2-6,9-12H,7-8H2,1H3,(H2,22,23,24);1,8-11H,5-7H2,2H3,(H2,19,21,22);1,7-10,19H,4-6H2,2H3,(H,21,22);2*1,7-10H,4-6H2,2H3,(H2,19,20,21)/b;;19-15-;;.
What are the key properties of bis(8-(3-bromo-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine);8-(3-bromo-5-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-phenylethyl)purin-6-amine;8-(3-isocyano-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine?
bis(8-(3-bromo-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine);8-(3-bromo-5-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-phenylethyl)purin-6-amine;8-(3-isocyano-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine has a molecular weight of 1951.32 g/mol, XLogP of 20.56, 25 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for bis(8-(3-bromo-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine);8-(3-bromo-5-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-phenylethyl)purin-6-amine;8-(3-isocyano-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine is sourced from PubChem (CID 158362655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).