8-(3-chloro-5-ethenylphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-pyridin-4-ylethyl)purin-6-amine

C74H85Cl4FN24S4 — CID 157287348

About 8-(3-chloro-5-ethenylphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-pyridin-4-ylethyl)purin-6-amine

8-(3-chloro-5-ethenylphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-pyridin-4-ylethyl)purin-6-amine (PubChem CID 157287348) has the molecular formula C74H85Cl4FN24S4 and a molecular weight of 1599.74 g/mol. Its IUPAC name is 8-(3-chloro-5-ethenylphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-pyridin-4-ylethyl)purin-6-amine.

Molecular Properties

• Compound Name: 8-(3-chloro-5-ethenylphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-pyridin-4-ylethyl)purin-6-amine
• PubChem CID: 157287348
• Molecular Formula: C74H85Cl4FN24S4
• Molecular Weight: 1599.74 g/mol
• Exact Mass: 1596.50
• IUPAC Name: 8-(3-chloro-5-ethenylphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-pyridin-4-ylethyl)purin-6-amine
• SMILES: C=Cc1cc(Cl)cc(Sc2nc3c(N)ncnc3n2CCCNC(C)C)c1.Cc1cc(Cl)cc(Sc2nc3c(N)nc(F)nc3n2CCCNC(C)C)c1.Cc1cc(Cl)cc(Sc2nc3c(N)ncnc3n2CCCNC(C)C)c1.Cc1cc(Cl)cc(Sc2nc3c(N)ncnc3n2CCc2ccncc2)c1
• InChI: InChI=1S/C19H17ClN6S.C19H23ClN6S.C18H22ClFN6S.C18H23ClN6S/c1-12-8-14(20)10-15(9-12)27-19-25-16-17(21)23-11-24-18(16)26(19)7-4-13-2-5-22-6-3-13;1-4-13-8-14(20)10-15(9-13)27-19-25-16-17(21)23-11-24-18(16)26(19)7-5-6-22-12(2)3;1-10(2)22-5-4-6-26-16-14(15(21)24-17(20)25-16)23-18(26)27-13-8-11(3)7-12(19)9-13;1-11(2)21-5-4-6-25-17-15(16(20)22-10-23-17)24-18(25)26-14-8-12(3)7-13(19)9-14/h2-3,5-6,8-11H,4,7H2,1H3,(H2,21,23,24);4,8-12,22H,1,5-7H2,2-3H3,(H2,21,23,24);7-10,22H,4-6H2,1-3H3,(H2,21,24,25);7-11,21H,4-6H2,1-3H3,(H2,20,22,23)
• InChIKey: BAJUSSIXSBILAG-UHFFFAOYSA-N
• XLogP: 16.36
• TPSA: 327.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 28
• Rotatable Bonds: 27
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1599.74
LogP ≤ 5	16.36
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-(3-chloro-5-ethenylphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-pyridin-4-ylethyl)purin-6-amine?

The IUPAC name of 8-(3-chloro-5-ethenylphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-pyridin-4-ylethyl)purin-6-amine (CID 157287348) is 8-(3-chloro-5-ethenylphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-pyridin-4-ylethyl)purin-6-amine.

What is the SMILES notation for 8-(3-chloro-5-ethenylphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-pyridin-4-ylethyl)purin-6-amine?

The canonical SMILES for 8-(3-chloro-5-ethenylphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-pyridin-4-ylethyl)purin-6-amine is C=Cc1cc(Cl)cc(Sc2nc3c(N)ncnc3n2CCCNC(C)C)c1.Cc1cc(Cl)cc(Sc2nc3c(N)nc(F)nc3n2CCCNC(C)C)c1.Cc1cc(Cl)cc(Sc2nc3c(N)ncnc3n2CCCNC(C)C)c1.Cc1cc(Cl)cc(Sc2nc3c(N)ncnc3n2CCc2ccncc2)c1.

What is the InChIKey of 8-(3-chloro-5-ethenylphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-pyridin-4-ylethyl)purin-6-amine?

The InChIKey is BAJUSSIXSBILAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6S.C19H23ClN6S.C18H22ClFN6S.C18H23ClN6S/c1-12-8-14(20)10-15(9-12)27-19-25-16-17(21)23-11-24-18(16)26(19)7-4-13-2-5-22-6-3-13;1-4-13-8-14(20)10-15(9-13)27-19-25-16-17(21)23-11-24-18(16)26(19)7-5-6-22-12(2)3;1-10(2)22-5-4-6-26-16-14(15(21)24-17(20)25-16)23-18(26)27-13-8-11(3)7-12(19)9-13;1-11(2)21-5-4-6-25-17-15(16(20)22-10-23-17)24-18(25)26-14-8-12(3)7-13(19)9-14/h2-3,5-6,8-11H,4,7H2,1H3,(H2,21,23,24);4,8-12,22H,1,5-7H2,2-3H3,(H2,21,23,24);7-10,22H,4-6H2,1-3H3,(H2,21,24,25);7-11,21H,4-6H2,1-3H3,(H2,20,22,23).

What are the key properties of 8-(3-chloro-5-ethenylphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-pyridin-4-ylethyl)purin-6-amine?

8-(3-chloro-5-ethenylphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-pyridin-4-ylethyl)purin-6-amine has a molecular weight of 1599.74 g/mol, XLogP of 16.36, 27 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(3-chloro-5-ethenylphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-2-fluoro-9-[3-(propan-2-ylamino)propyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-[3-(propan-2-ylamino)propyl]purin-6-amine;8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-pyridin-4-ylethyl)purin-6-amine is sourced from PubChem (CID 157287348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).