bis(8-(3-bromo-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine);bis(8-(3-bromo-5-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine);8-(3-but-1-ynyl-5-chlorophenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine

C89H89Br4ClN26S5 — CID 158812624

IUPACbis(8-(3-bromo-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine);bis(8-(3-bromo-5-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine);8-(3-but-1-ynyl-5-chlorophenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine
SMILESC#CCCCn1c(Sc2cc(C)cc(Br)c2)nc2c(N)ncnc21.C#CCCCn1c(Sc2cc(C)cc(Br)c2)nc2c(N)ncnc21.CCC#Cc1cc(Cl)cc(Sc2nc3c(N)ncnc3n2CCCNC(C)C)c1.[H]/N=c1\ncn(CCCC#C)c2nc(Sc3cc(C)cc(Br)c3)[nH]c12.[H]/N=c1\ncn(CCCC#C)c2nc(Sc3cc(C)cc(Br)c3)[nH]c12
InChIInChI=1S/C21H25ClN6S.4C17H16BrN5S/c1-4-5-7-15-10-16(22)12-17(11-15)29-21-27-18-19(23)25-13-26-20(18)28(21)9-6-8-24-14(2)3;2*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/h10-14,24H,4,6,8-9H2,1-3H3,(H2,23,25,26);2*1,7-10,19H,4-6H2,2H3,(H,21,22);2*1,7-10H,4-6H2,2H3,(H2,19,20,21)/b;2*19-15-;;
InChIKeyNMRPKPFXDDGIPC-FRGLGKSGSA-N
MW2038.28 g/mol
LogP20.20
Rot. Bonds27

About bis(8-(3-bromo-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine);bis(8-(3-bromo-5-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine);8-(3-but-1-ynyl-5-chlorophenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine

bis(8-(3-bromo-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine);bis(8-(3-bromo-5-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine);8-(3-but-1-ynyl-5-chlorophenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine (PubChem CID 158812624) has the molecular formula C89H89Br4ClN26S5 and a molecular weight of 2038.28 g/mol. Its IUPAC name is bis(8-(3-bromo-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine);bis(8-(3-bromo-5-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine);8-(3-but-1-ynyl-5-chlorophenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine.

Molecular Properties

Compound Namebis(8-(3-bromo-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine);bis(8-(3-bromo-5-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine);8-(3-but-1-ynyl-5-chlorophenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine
PubChem CID158812624
Molecular FormulaC89H89Br4ClN26S5
Molecular Weight2038.28 g/mol
Exact Mass2032.28
IUPAC Namebis(8-(3-bromo-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine);bis(8-(3-bromo-5-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine);8-(3-but-1-ynyl-5-chlorophenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine
SMILESC#CCCCn1c(Sc2cc(C)cc(Br)c2)nc2c(N)ncnc21.C#CCCCn1c(Sc2cc(C)cc(Br)c2)nc2c(N)ncnc21.CCC#Cc1cc(Cl)cc(Sc2nc3c(N)ncnc3n2CCCNC(C)C)c1.[H]/N=c1\ncn(CCCC#C)c2nc(Sc3cc(C)cc(Br)c3)[nH]c12.[H]/N=c1\ncn(CCCC#C)c2nc(Sc3cc(C)cc(Br)c3)[nH]c12
InChIInChI=1S/C21H25ClN6S.4C17H16BrN5S/c1-4-5-7-15-10-16(22)12-17(11-15)29-21-27-18-19(23)25-13-26-20(18)28(21)9-6-8-24-14(2)3;2*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/h10-14,24H,4,6,8-9H2,1-3H3,(H2,23,25,26);2*1,7-10,19H,4-6H2,2H3,(H,21,22);2*1,7-10H,4-6H2,2H3,(H2,19,20,21)/b;2*19-15-;;
InChIKeyNMRPKPFXDDGIPC-FRGLGKSGSA-N
XLogP20.20
TPSA361.59 Ų
H-Bond Donors8
H-Bond Acceptors29
Rotatable Bonds27
Heavy Atoms125
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002038.28
LogP ≤ 520.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze bis(8-(3-bromo-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine);bis(8-(3-bromo-5-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine);8-(3-but-1-ynyl-5-chlorophenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine with MolForge

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Related Compounds

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
3-pent-4-ynyl-8-(2,3,5-trichlorophenyl)sulfanyl-7H-purin-6-imine
CID 136967455
8-(2-chloro-4-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine
CID 161154046
8-(3,5-dichloro-2-iodophenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 121459805
6-[8-(3,5-dichlorophenyl)sulfanyl-6-imino-7H-purin-3-yl]hexanamide
CID 137072306
8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-9-[2-(2-chlorophenyl)ethyl]purin-6-amine;8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]-3-[2-(2-chlorophenyl)ethyl]-7H-purin-6-imine
CID 159888043
8-(2,5-dimethoxyphenyl)sulfanyl-9-[2-(3,5-dimethylphenyl)ethyl]purin-6-amine;8-(2,5-dimethoxyphenyl)sulfanyl-3-[2-(3,5-dimethylphenyl)ethyl]-7H-purin-6-imine
CID 159280060
9-[2-(2,3-dichlorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine;3-[2-(2,3-dichlorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine
CID 161386728
4-[2-[6-amino-8-(2,5-dimethoxyphenyl)sulfanylpurin-9-yl]ethyl]phenol;4-[2-[8-(2,5-dimethoxyphenyl)sulfanyl-6-imino-7H-purin-3-yl]ethyl]phenol
CID 158617147
9-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine;3-(2-bromoethyl)-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine;1,2-dibromoethane;8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-amine
CID 161425676
9-[2-(2-chloro-4-fluorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanylpurin-6-amine;3-[2-(2-chloro-4-fluorophenyl)ethyl]-8-(2,5-dimethoxyphenyl)sulfanyl-7H-purin-6-imine
CID 159406452
8-[(6-ethynyl-2,3-dihydro-1H-inden-5-yl)sulfanyl]-9-[3-(propan-2-ylamino)propyl]purin-6-amine
CID 51347044

Frequently Asked Questions

What is the IUPAC name of bis(8-(3-bromo-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine);bis(8-(3-bromo-5-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine);8-(3-but-1-ynyl-5-chlorophenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The IUPAC name of bis(8-(3-bromo-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine);bis(8-(3-bromo-5-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine);8-(3-but-1-ynyl-5-chlorophenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine (CID 158812624) is bis(8-(3-bromo-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine);bis(8-(3-bromo-5-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine);8-(3-but-1-ynyl-5-chlorophenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine.
What is the SMILES notation for bis(8-(3-bromo-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine);bis(8-(3-bromo-5-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine);8-(3-but-1-ynyl-5-chlorophenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The canonical SMILES for bis(8-(3-bromo-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine);bis(8-(3-bromo-5-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine);8-(3-but-1-ynyl-5-chlorophenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine is C#CCCCn1c(Sc2cc(C)cc(Br)c2)nc2c(N)ncnc21.C#CCCCn1c(Sc2cc(C)cc(Br)c2)nc2c(N)ncnc21.CCC#Cc1cc(Cl)cc(Sc2nc3c(N)ncnc3n2CCCNC(C)C)c1.[H]/N=c1\ncn(CCCC#C)c2nc(Sc3cc(C)cc(Br)c3)[nH]c12.[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);bis(8-(3-bromo-5-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine);8-(3-but-1-ynyl-5-chlorophenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
The InChIKey is NMRPKPFXDDGIPC-FRGLGKSGSA-N. The full InChI is InChI=1S/C21H25ClN6S.4C17H16BrN5S/c1-4-5-7-15-10-16(22)12-17(11-15)29-21-27-18-19(23)25-13-26-20(18)28(21)9-6-8-24-14(2)3;2*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/h10-14,24H,4,6,8-9H2,1-3H3,(H2,23,25,26);2*1,7-10,19H,4-6H2,2H3,(H,21,22);2*1,7-10H,4-6H2,2H3,(H2,19,20,21)/b;2*19-15-;;.
What are the key properties of bis(8-(3-bromo-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine);bis(8-(3-bromo-5-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine);8-(3-but-1-ynyl-5-chlorophenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine?
bis(8-(3-bromo-5-methylphenyl)sulfanyl-9-pent-4-ynylpurin-6-amine);bis(8-(3-bromo-5-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine);8-(3-but-1-ynyl-5-chlorophenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine has a molecular weight of 2038.28 g/mol, XLogP of 20.20, 27 rotatable bonds, 8 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);bis(8-(3-bromo-5-methylphenyl)sulfanyl-3-pent-4-ynyl-7H-purin-6-imine);8-(3-but-1-ynyl-5-chlorophenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine is sourced from PubChem (CID 158812624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).