8-(3-chloro-5-methylphenyl)sulfanyl-9-(3,3,3-trifluoropropyl)purin-6-amine;8-(3,5-dichlorophenyl)sulfanyl-9-(3-imidazol-1-ylpropyl)purin-6-amine

C32H28Cl3F3N12S2 — CID 159404081

IUPAC8-(3-chloro-5-methylphenyl)sulfanyl-9-(3,3,3-trifluoropropyl)purin-6-amine;8-(3,5-dichlorophenyl)sulfanyl-9-(3-imidazol-1-ylpropyl)purin-6-amine
SMILESCc1cc(Cl)cc(Sc2nc3c(N)ncnc3n2CCC(F)(F)F)c1.Nc1ncnc2c1nc(Sc1cc(Cl)cc(Cl)c1)n2CCCn1ccnc1
InChIInChI=1S/C17H15Cl2N7S.C15H13ClF3N5S/c18-11-6-12(19)8-13(7-11)27-17-24-14-15(20)22-9-23-16(14)26(17)4-1-3-25-5-2-21-10-25;1-8-4-9(16)6-10(5-8)25-14-23-11-12(20)21-7-22-13(11)24(14)3-2-15(17,18)19/h2,5-10H,1,3-4H2,(H2,20,22,23);4-7H,2-3H2,1H3,(H2,20,21,22)
InChIKeyLNSNLUNOQHMCES-UHFFFAOYSA-N
MW808.15 g/mol
LogP8.63
Rot. Bonds10

About 8-(3-chloro-5-methylphenyl)sulfanyl-9-(3,3,3-trifluoropropyl)purin-6-amine;8-(3,5-dichlorophenyl)sulfanyl-9-(3-imidazol-1-ylpropyl)purin-6-amine

8-(3-chloro-5-methylphenyl)sulfanyl-9-(3,3,3-trifluoropropyl)purin-6-amine;8-(3,5-dichlorophenyl)sulfanyl-9-(3-imidazol-1-ylpropyl)purin-6-amine (PubChem CID 159404081) has the molecular formula C32H28Cl3F3N12S2 and a molecular weight of 808.15 g/mol. Its IUPAC name is 8-(3-chloro-5-methylphenyl)sulfanyl-9-(3,3,3-trifluoropropyl)purin-6-amine;8-(3,5-dichlorophenyl)sulfanyl-9-(3-imidazol-1-ylpropyl)purin-6-amine.

Molecular Properties

Compound Name8-(3-chloro-5-methylphenyl)sulfanyl-9-(3,3,3-trifluoropropyl)purin-6-amine;8-(3,5-dichlorophenyl)sulfanyl-9-(3-imidazol-1-ylpropyl)purin-6-amine
PubChem CID159404081
Molecular FormulaC32H28Cl3F3N12S2
Molecular Weight808.15 g/mol
Exact Mass806.10
IUPAC Name8-(3-chloro-5-methylphenyl)sulfanyl-9-(3,3,3-trifluoropropyl)purin-6-amine;8-(3,5-dichlorophenyl)sulfanyl-9-(3-imidazol-1-ylpropyl)purin-6-amine
SMILESCc1cc(Cl)cc(Sc2nc3c(N)ncnc3n2CCC(F)(F)F)c1.Nc1ncnc2c1nc(Sc1cc(Cl)cc(Cl)c1)n2CCCn1ccnc1
InChIInChI=1S/C17H15Cl2N7S.C15H13ClF3N5S/c18-11-6-12(19)8-13(7-11)27-17-24-14-15(20)22-9-23-16(14)26(17)4-1-3-25-5-2-21-10-25;1-8-4-9(16)6-10(5-8)25-14-23-11-12(20)21-7-22-13(11)24(14)3-2-15(17,18)19/h2,5-10H,1,3-4H2,(H2,20,22,23);4-7H,2-3H2,1H3,(H2,20,21,22)
InChIKeyLNSNLUNOQHMCES-UHFFFAOYSA-N
XLogP8.63
TPSA157.06 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500808.15
LogP ≤ 58.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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Frequently Asked Questions

What is the IUPAC name of 8-(3-chloro-5-methylphenyl)sulfanyl-9-(3,3,3-trifluoropropyl)purin-6-amine;8-(3,5-dichlorophenyl)sulfanyl-9-(3-imidazol-1-ylpropyl)purin-6-amine?
The IUPAC name of 8-(3-chloro-5-methylphenyl)sulfanyl-9-(3,3,3-trifluoropropyl)purin-6-amine;8-(3,5-dichlorophenyl)sulfanyl-9-(3-imidazol-1-ylpropyl)purin-6-amine (CID 159404081) is 8-(3-chloro-5-methylphenyl)sulfanyl-9-(3,3,3-trifluoropropyl)purin-6-amine;8-(3,5-dichlorophenyl)sulfanyl-9-(3-imidazol-1-ylpropyl)purin-6-amine.
What is the SMILES notation for 8-(3-chloro-5-methylphenyl)sulfanyl-9-(3,3,3-trifluoropropyl)purin-6-amine;8-(3,5-dichlorophenyl)sulfanyl-9-(3-imidazol-1-ylpropyl)purin-6-amine?
The canonical SMILES for 8-(3-chloro-5-methylphenyl)sulfanyl-9-(3,3,3-trifluoropropyl)purin-6-amine;8-(3,5-dichlorophenyl)sulfanyl-9-(3-imidazol-1-ylpropyl)purin-6-amine is Cc1cc(Cl)cc(Sc2nc3c(N)ncnc3n2CCC(F)(F)F)c1.Nc1ncnc2c1nc(Sc1cc(Cl)cc(Cl)c1)n2CCCn1ccnc1.
What is the InChIKey of 8-(3-chloro-5-methylphenyl)sulfanyl-9-(3,3,3-trifluoropropyl)purin-6-amine;8-(3,5-dichlorophenyl)sulfanyl-9-(3-imidazol-1-ylpropyl)purin-6-amine?
The InChIKey is LNSNLUNOQHMCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15Cl2N7S.C15H13ClF3N5S/c18-11-6-12(19)8-13(7-11)27-17-24-14-15(20)22-9-23-16(14)26(17)4-1-3-25-5-2-21-10-25;1-8-4-9(16)6-10(5-8)25-14-23-11-12(20)21-7-22-13(11)24(14)3-2-15(17,18)19/h2,5-10H,1,3-4H2,(H2,20,22,23);4-7H,2-3H2,1H3,(H2,20,21,22).
What are the key properties of 8-(3-chloro-5-methylphenyl)sulfanyl-9-(3,3,3-trifluoropropyl)purin-6-amine;8-(3,5-dichlorophenyl)sulfanyl-9-(3-imidazol-1-ylpropyl)purin-6-amine?
8-(3-chloro-5-methylphenyl)sulfanyl-9-(3,3,3-trifluoropropyl)purin-6-amine;8-(3,5-dichlorophenyl)sulfanyl-9-(3-imidazol-1-ylpropyl)purin-6-amine has a molecular weight of 808.15 g/mol, XLogP of 8.63, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chloro-5-methylphenyl)sulfanyl-9-(3,3,3-trifluoropropyl)purin-6-amine;8-(3,5-dichlorophenyl)sulfanyl-9-(3-imidazol-1-ylpropyl)purin-6-amine is sourced from PubChem (CID 159404081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).