4-[6-amino-8-(3-chloro-5-methylphenyl)sulfanylpurin-9-yl]butanenitrile;8-(3-chloro-5-methylphenyl)sulfanyl-9-(cyclohexylmethyl)purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-hexylpurin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-[2-(prop-2-ynylamino)ethyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(5,5,5-trifluoropentyl)purin-6-amine

C87H93Cl5F3N27S5 — CID 159652699

IUPAC4-[6-amino-8-(3-chloro-5-methylphenyl)sulfanylpurin-9-yl]butanenitrile;8-(3-chloro-5-methylphenyl)sulfanyl-9-(cyclohexylmethyl)purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-hexylpurin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-[2-(prop-2-ynylamino)ethyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(5,5,5-trifluoropentyl)purin-6-amine
SMILESC#CCNCCn1c(Sc2cc(C)cc(Cl)c2)nc2c(N)ncnc21.CCCCCCn1c(Sc2cc(C)cc(Cl)c2)nc2c(N)ncnc21.Cc1cc(Cl)cc(Sc2nc3c(N)ncnc3n2CC2CCCCC2)c1.Cc1cc(Cl)cc(Sc2nc3c(N)ncnc3n2CCCC#N)c1.Cc1cc(Cl)cc(Sc2nc3c(N)ncnc3n2CCCCC(F)(F)F)c1
InChIInChI=1S/C19H22ClN5S.C18H22ClN5S.C17H17ClF3N5S.C17H17ClN6S.C16H15ClN6S/c1-12-7-14(20)9-15(8-12)26-19-24-16-17(21)22-11-23-18(16)25(19)10-13-5-3-2-4-6-13;1-3-4-5-6-7-24-17-15(16(20)21-11-22-17)23-18(24)25-14-9-12(2)8-13(19)10-14;1-10-6-11(18)8-12(7-10)27-16-25-13-14(22)23-9-24-15(13)26(16)5-3-2-4-17(19,20)21;1-3-4-20-5-6-24-16-14(15(19)21-10-22-16)23-17(24)25-13-8-11(2)7-12(18)9-13;1-10-6-11(17)8-12(7-10)24-16-22-13-14(19)20-9-21-15(13)23(16)5-3-2-4-18/h7-9,11,13H,2-6,10H2,1H3,(H2,21,22,23);8-11H,3-7H2,1-2H3,(H2,20,21,22);6-9H,2-5H2,1H3,(H2,22,23,24);1,7-10,20H,4-6H2,2H3,(H2,19,21,22);6-9H,2-3,5H2,1H3,(H2,19,20,21)
InChIKeyMRTUZTIMOUOICV-UHFFFAOYSA-N
MW1911.48 g/mol
LogP22.03
Rot. Bonds28

About 4-[6-amino-8-(3-chloro-5-methylphenyl)sulfanylpurin-9-yl]butanenitrile;8-(3-chloro-5-methylphenyl)sulfanyl-9-(cyclohexylmethyl)purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-hexylpurin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-[2-(prop-2-ynylamino)ethyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(5,5,5-trifluoropentyl)purin-6-amine

4-[6-amino-8-(3-chloro-5-methylphenyl)sulfanylpurin-9-yl]butanenitrile;8-(3-chloro-5-methylphenyl)sulfanyl-9-(cyclohexylmethyl)purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-hexylpurin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-[2-(prop-2-ynylamino)ethyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(5,5,5-trifluoropentyl)purin-6-amine (PubChem CID 159652699) has the molecular formula C87H93Cl5F3N27S5 and a molecular weight of 1911.48 g/mol. Its IUPAC name is 4-[6-amino-8-(3-chloro-5-methylphenyl)sulfanylpurin-9-yl]butanenitrile;8-(3-chloro-5-methylphenyl)sulfanyl-9-(cyclohexylmethyl)purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-hexylpurin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-[2-(prop-2-ynylamino)ethyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(5,5,5-trifluoropentyl)purin-6-amine.

Molecular Properties

Compound Name4-[6-amino-8-(3-chloro-5-methylphenyl)sulfanylpurin-9-yl]butanenitrile;8-(3-chloro-5-methylphenyl)sulfanyl-9-(cyclohexylmethyl)purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-hexylpurin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-[2-(prop-2-ynylamino)ethyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(5,5,5-trifluoropentyl)purin-6-amine
PubChem CID159652699
Molecular FormulaC87H93Cl5F3N27S5
Molecular Weight1911.48 g/mol
Exact Mass1907.51
IUPAC Name4-[6-amino-8-(3-chloro-5-methylphenyl)sulfanylpurin-9-yl]butanenitrile;8-(3-chloro-5-methylphenyl)sulfanyl-9-(cyclohexylmethyl)purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-hexylpurin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-[2-(prop-2-ynylamino)ethyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(5,5,5-trifluoropentyl)purin-6-amine
SMILESC#CCNCCn1c(Sc2cc(C)cc(Cl)c2)nc2c(N)ncnc21.CCCCCCn1c(Sc2cc(C)cc(Cl)c2)nc2c(N)ncnc21.Cc1cc(Cl)cc(Sc2nc3c(N)ncnc3n2CC2CCCCC2)c1.Cc1cc(Cl)cc(Sc2nc3c(N)ncnc3n2CCCC#N)c1.Cc1cc(Cl)cc(Sc2nc3c(N)ncnc3n2CCCCC(F)(F)F)c1
InChIInChI=1S/C19H22ClN5S.C18H22ClN5S.C17H17ClF3N5S.C17H17ClN6S.C16H15ClN6S/c1-12-7-14(20)9-15(8-12)26-19-24-16-17(21)22-11-23-18(16)25(19)10-13-5-3-2-4-6-13;1-3-4-5-6-7-24-17-15(16(20)21-11-22-17)23-18(24)25-14-9-12(2)8-13(19)10-14;1-10-6-11(18)8-12(7-10)27-16-25-13-14(22)23-9-24-15(13)26(16)5-3-2-4-17(19,20)21;1-3-4-20-5-6-24-16-14(15(19)21-10-22-16)23-17(24)25-13-8-11(2)7-12(18)9-13;1-10-6-11(17)8-12(7-10)24-16-22-13-14(19)20-9-21-15(13)23(16)5-3-2-4-18/h7-9,11,13H,2-6,10H2,1H3,(H2,21,22,23);8-11H,3-7H2,1-2H3,(H2,20,21,22);6-9H,2-5H2,1H3,(H2,22,23,24);1,7-10,20H,4-6H2,2H3,(H2,19,21,22);6-9H,2-3,5H2,1H3,(H2,19,20,21)
InChIKeyMRTUZTIMOUOICV-UHFFFAOYSA-N
XLogP22.03
TPSA383.92 Ų
H-Bond Donors6
H-Bond Acceptors32
Rotatable Bonds28
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001911.48
LogP ≤ 522.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1032

Computed Properties (RDKit)

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

Analyze 4-[6-amino-8-(3-chloro-5-methylphenyl)sulfanylpurin-9-yl]butanenitrile;8-(3-chloro-5-methylphenyl)sulfanyl-9-(cyclohexylmethyl)purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-hexylpurin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-[2-(prop-2-ynylamino)ethyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(5,5,5-trifluoropentyl)purin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-8-(3-chloro-5-methylphenyl)sulfanylpurin-9-yl]butanenitrile;8-(3-chloro-5-methylphenyl)sulfanyl-9-(cyclohexylmethyl)purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-hexylpurin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-[2-(prop-2-ynylamino)ethyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(5,5,5-trifluoropentyl)purin-6-amine?
The IUPAC name of 4-[6-amino-8-(3-chloro-5-methylphenyl)sulfanylpurin-9-yl]butanenitrile;8-(3-chloro-5-methylphenyl)sulfanyl-9-(cyclohexylmethyl)purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-hexylpurin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-[2-(prop-2-ynylamino)ethyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(5,5,5-trifluoropentyl)purin-6-amine (CID 159652699) is 4-[6-amino-8-(3-chloro-5-methylphenyl)sulfanylpurin-9-yl]butanenitrile;8-(3-chloro-5-methylphenyl)sulfanyl-9-(cyclohexylmethyl)purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-hexylpurin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-[2-(prop-2-ynylamino)ethyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(5,5,5-trifluoropentyl)purin-6-amine.
What is the SMILES notation for 4-[6-amino-8-(3-chloro-5-methylphenyl)sulfanylpurin-9-yl]butanenitrile;8-(3-chloro-5-methylphenyl)sulfanyl-9-(cyclohexylmethyl)purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-hexylpurin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-[2-(prop-2-ynylamino)ethyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(5,5,5-trifluoropentyl)purin-6-amine?
The canonical SMILES for 4-[6-amino-8-(3-chloro-5-methylphenyl)sulfanylpurin-9-yl]butanenitrile;8-(3-chloro-5-methylphenyl)sulfanyl-9-(cyclohexylmethyl)purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-hexylpurin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-[2-(prop-2-ynylamino)ethyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(5,5,5-trifluoropentyl)purin-6-amine is C#CCNCCn1c(Sc2cc(C)cc(Cl)c2)nc2c(N)ncnc21.CCCCCCn1c(Sc2cc(C)cc(Cl)c2)nc2c(N)ncnc21.Cc1cc(Cl)cc(Sc2nc3c(N)ncnc3n2CC2CCCCC2)c1.Cc1cc(Cl)cc(Sc2nc3c(N)ncnc3n2CCCC#N)c1.Cc1cc(Cl)cc(Sc2nc3c(N)ncnc3n2CCCCC(F)(F)F)c1.
What is the InChIKey of 4-[6-amino-8-(3-chloro-5-methylphenyl)sulfanylpurin-9-yl]butanenitrile;8-(3-chloro-5-methylphenyl)sulfanyl-9-(cyclohexylmethyl)purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-hexylpurin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-[2-(prop-2-ynylamino)ethyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(5,5,5-trifluoropentyl)purin-6-amine?
The InChIKey is MRTUZTIMOUOICV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5S.C18H22ClN5S.C17H17ClF3N5S.C17H17ClN6S.C16H15ClN6S/c1-12-7-14(20)9-15(8-12)26-19-24-16-17(21)22-11-23-18(16)25(19)10-13-5-3-2-4-6-13;1-3-4-5-6-7-24-17-15(16(20)21-11-22-17)23-18(24)25-14-9-12(2)8-13(19)10-14;1-10-6-11(18)8-12(7-10)27-16-25-13-14(22)23-9-24-15(13)26(16)5-3-2-4-17(19,20)21;1-3-4-20-5-6-24-16-14(15(19)21-10-22-16)23-17(24)25-13-8-11(2)7-12(18)9-13;1-10-6-11(17)8-12(7-10)24-16-22-13-14(19)20-9-21-15(13)23(16)5-3-2-4-18/h7-9,11,13H,2-6,10H2,1H3,(H2,21,22,23);8-11H,3-7H2,1-2H3,(H2,20,21,22);6-9H,2-5H2,1H3,(H2,22,23,24);1,7-10,20H,4-6H2,2H3,(H2,19,21,22);6-9H,2-3,5H2,1H3,(H2,19,20,21).
What are the key properties of 4-[6-amino-8-(3-chloro-5-methylphenyl)sulfanylpurin-9-yl]butanenitrile;8-(3-chloro-5-methylphenyl)sulfanyl-9-(cyclohexylmethyl)purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-hexylpurin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-[2-(prop-2-ynylamino)ethyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(5,5,5-trifluoropentyl)purin-6-amine?
4-[6-amino-8-(3-chloro-5-methylphenyl)sulfanylpurin-9-yl]butanenitrile;8-(3-chloro-5-methylphenyl)sulfanyl-9-(cyclohexylmethyl)purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-hexylpurin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-[2-(prop-2-ynylamino)ethyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(5,5,5-trifluoropentyl)purin-6-amine has a molecular weight of 1911.48 g/mol, XLogP of 22.03, 28 rotatable bonds, 6 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-8-(3-chloro-5-methylphenyl)sulfanylpurin-9-yl]butanenitrile;8-(3-chloro-5-methylphenyl)sulfanyl-9-(cyclohexylmethyl)purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-hexylpurin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-[2-(prop-2-ynylamino)ethyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(5,5,5-trifluoropentyl)purin-6-amine is sourced from PubChem (CID 159652699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).