8-(4-chloro-2-methylphenyl)sulfanyl-9-hex-5-yn-3-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-pentan-2-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-pent-4-yn-2-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-[2-[2-(trifluoromethyl)phenyl]ethyl]purin-6-amine

C73H71Cl4F3N20S4 — CID 159755727

IUPAC8-(4-chloro-2-methylphenyl)sulfanyl-9-hex-5-yn-3-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-pentan-2-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-pent-4-yn-2-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-[2-[2-(trifluoromethyl)phenyl]ethyl]purin-6-amine
SMILESC#CCC(C)n1c(Sc2ccc(Cl)cc2C)nc2c(N)ncnc21.C#CCC(CC)n1c(Sc2ccc(Cl)cc2C)nc2c(N)ncnc21.CCCC(C)n1c(Sc2ccc(Cl)cc2C)nc2c(N)ncnc21.Cc1cc(Cl)ccc1Sc1nc2c(N)ncnc2n1CCc1ccccc1C(F)(F)F
InChIInChI=1S/C21H17ClF3N5S.C18H18ClN5S.C17H20ClN5S.C17H16ClN5S/c1-12-10-14(22)6-7-16(12)31-20-29-17-18(26)27-11-28-19(17)30(20)9-8-13-4-2-3-5-15(13)21(23,24)25;1-4-6-13(5-2)24-17-15(16(20)21-10-22-17)23-18(24)25-14-8-7-12(19)9-11(14)3;2*1-4-5-11(3)23-16-14(15(19)20-9-21-16)22-17(23)24-13-7-6-12(18)8-10(13)2/h2-7,10-11H,8-9H2,1H3,(H2,26,27,28);1,7-10,13H,5-6H2,2-3H3,(H2,20,21,22);6-9,11H,4-5H2,1-3H3,(H2,19,20,21);1,6-9,11H,5H2,2-3H3,(H2,19,20,21)
InChIKeyNEFSVGPEHPVKMJ-UHFFFAOYSA-N
MW1555.58 g/mol
LogP19.27
Rot. Bonds19

About 8-(4-chloro-2-methylphenyl)sulfanyl-9-hex-5-yn-3-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-pentan-2-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-pent-4-yn-2-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-[2-[2-(trifluoromethyl)phenyl]ethyl]purin-6-amine

8-(4-chloro-2-methylphenyl)sulfanyl-9-hex-5-yn-3-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-pentan-2-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-pent-4-yn-2-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-[2-[2-(trifluoromethyl)phenyl]ethyl]purin-6-amine (PubChem CID 159755727) has the molecular formula C73H71Cl4F3N20S4 and a molecular weight of 1555.58 g/mol. Its IUPAC name is 8-(4-chloro-2-methylphenyl)sulfanyl-9-hex-5-yn-3-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-pentan-2-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-pent-4-yn-2-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-[2-[2-(trifluoromethyl)phenyl]ethyl]purin-6-amine.

Molecular Properties

Compound Name8-(4-chloro-2-methylphenyl)sulfanyl-9-hex-5-yn-3-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-pentan-2-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-pent-4-yn-2-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-[2-[2-(trifluoromethyl)phenyl]ethyl]purin-6-amine
PubChem CID159755727
Molecular FormulaC73H71Cl4F3N20S4
Molecular Weight1555.58 g/mol
Exact Mass1552.38
IUPAC Name8-(4-chloro-2-methylphenyl)sulfanyl-9-hex-5-yn-3-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-pentan-2-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-pent-4-yn-2-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-[2-[2-(trifluoromethyl)phenyl]ethyl]purin-6-amine
SMILESC#CCC(C)n1c(Sc2ccc(Cl)cc2C)nc2c(N)ncnc21.C#CCC(CC)n1c(Sc2ccc(Cl)cc2C)nc2c(N)ncnc21.CCCC(C)n1c(Sc2ccc(Cl)cc2C)nc2c(N)ncnc21.Cc1cc(Cl)ccc1Sc1nc2c(N)ncnc2n1CCc1ccccc1C(F)(F)F
InChIInChI=1S/C21H17ClF3N5S.C18H18ClN5S.C17H20ClN5S.C17H16ClN5S/c1-12-10-14(22)6-7-16(12)31-20-29-17-18(26)27-11-28-19(17)30(20)9-8-13-4-2-3-5-15(13)21(23,24)25;1-4-6-13(5-2)24-17-15(16(20)21-10-22-17)23-18(24)25-14-8-7-12(19)9-11(14)3;2*1-4-5-11(3)23-16-14(15(19)20-9-21-16)22-17(23)24-13-7-6-12(18)8-10(13)2/h2-7,10-11H,8-9H2,1H3,(H2,26,27,28);1,7-10,13H,5-6H2,2-3H3,(H2,20,21,22);6-9,11H,4-5H2,1-3H3,(H2,19,20,21);1,6-9,11H,5H2,2-3H3,(H2,19,20,21)
InChIKeyNEFSVGPEHPVKMJ-UHFFFAOYSA-N
XLogP19.27
TPSA278.48 Ų
H-Bond Donors4
H-Bond Acceptors24
Rotatable Bonds19
Heavy Atoms104
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001555.58
LogP ≤ 519.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 8-(4-chloro-2-methylphenyl)sulfanyl-9-hex-5-yn-3-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-pentan-2-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-pent-4-yn-2-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-[2-[2-(trifluoromethyl)phenyl]ethyl]purin-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(4-chloro-2-methylphenyl)sulfanyl-9-hex-5-yn-3-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-pentan-2-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-pent-4-yn-2-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-[2-[2-(trifluoromethyl)phenyl]ethyl]purin-6-amine?
The IUPAC name of 8-(4-chloro-2-methylphenyl)sulfanyl-9-hex-5-yn-3-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-pentan-2-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-pent-4-yn-2-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-[2-[2-(trifluoromethyl)phenyl]ethyl]purin-6-amine (CID 159755727) is 8-(4-chloro-2-methylphenyl)sulfanyl-9-hex-5-yn-3-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-pentan-2-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-pent-4-yn-2-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-[2-[2-(trifluoromethyl)phenyl]ethyl]purin-6-amine.
What is the SMILES notation for 8-(4-chloro-2-methylphenyl)sulfanyl-9-hex-5-yn-3-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-pentan-2-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-pent-4-yn-2-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-[2-[2-(trifluoromethyl)phenyl]ethyl]purin-6-amine?
The canonical SMILES for 8-(4-chloro-2-methylphenyl)sulfanyl-9-hex-5-yn-3-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-pentan-2-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-pent-4-yn-2-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-[2-[2-(trifluoromethyl)phenyl]ethyl]purin-6-amine is C#CCC(C)n1c(Sc2ccc(Cl)cc2C)nc2c(N)ncnc21.C#CCC(CC)n1c(Sc2ccc(Cl)cc2C)nc2c(N)ncnc21.CCCC(C)n1c(Sc2ccc(Cl)cc2C)nc2c(N)ncnc21.Cc1cc(Cl)ccc1Sc1nc2c(N)ncnc2n1CCc1ccccc1C(F)(F)F.
What is the InChIKey of 8-(4-chloro-2-methylphenyl)sulfanyl-9-hex-5-yn-3-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-pentan-2-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-pent-4-yn-2-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-[2-[2-(trifluoromethyl)phenyl]ethyl]purin-6-amine?
The InChIKey is NEFSVGPEHPVKMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N5S.C18H18ClN5S.C17H20ClN5S.C17H16ClN5S/c1-12-10-14(22)6-7-16(12)31-20-29-17-18(26)27-11-28-19(17)30(20)9-8-13-4-2-3-5-15(13)21(23,24)25;1-4-6-13(5-2)24-17-15(16(20)21-10-22-17)23-18(24)25-14-8-7-12(19)9-11(14)3;2*1-4-5-11(3)23-16-14(15(19)20-9-21-16)22-17(23)24-13-7-6-12(18)8-10(13)2/h2-7,10-11H,8-9H2,1H3,(H2,26,27,28);1,7-10,13H,5-6H2,2-3H3,(H2,20,21,22);6-9,11H,4-5H2,1-3H3,(H2,19,20,21);1,6-9,11H,5H2,2-3H3,(H2,19,20,21).
What are the key properties of 8-(4-chloro-2-methylphenyl)sulfanyl-9-hex-5-yn-3-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-pentan-2-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-pent-4-yn-2-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-[2-[2-(trifluoromethyl)phenyl]ethyl]purin-6-amine?
8-(4-chloro-2-methylphenyl)sulfanyl-9-hex-5-yn-3-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-pentan-2-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-pent-4-yn-2-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-[2-[2-(trifluoromethyl)phenyl]ethyl]purin-6-amine has a molecular weight of 1555.58 g/mol, XLogP of 19.27, 19 rotatable bonds, 4 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chloro-2-methylphenyl)sulfanyl-9-hex-5-yn-3-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-pentan-2-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-pent-4-yn-2-ylpurin-6-amine;8-(4-chloro-2-methylphenyl)sulfanyl-9-[2-[2-(trifluoromethyl)phenyl]ethyl]purin-6-amine is sourced from PubChem (CID 159755727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).