8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-pyridin-3-ylethyl)purin-6-amine;ethane

C21H23ClN6S — CID 162531596

IUPAC8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-pyridin-3-ylethyl)purin-6-amine;ethane
SMILESCC.Cc1cc(Cl)cc(Sc2nc3c(N)ncnc3n2CCc2cccnc2)c1
InChIInChI=1S/C19H17ClN6S.C2H6/c1-12-7-14(20)9-15(8-12)27-19-25-16-17(21)23-11-24-18(16)26(19)6-4-13-3-2-5-22-10-13;1-2/h2-3,5,7-11H,4,6H2,1H3,(H2,21,23,24);1-2H3
InChIKeyIQVAQNCJRCMVMA-UHFFFAOYSA-N
MW426.98 g/mol
LogP5.19
Rot. Bonds5

About 8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-pyridin-3-ylethyl)purin-6-amine;ethane

8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-pyridin-3-ylethyl)purin-6-amine;ethane (PubChem CID 162531596) has the molecular formula C21H23ClN6S and a molecular weight of 426.98 g/mol. Its IUPAC name is 8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-pyridin-3-ylethyl)purin-6-amine;ethane.

Molecular Properties

Compound Name8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-pyridin-3-ylethyl)purin-6-amine;ethane
PubChem CID162531596
Molecular FormulaC21H23ClN6S
Molecular Weight426.98 g/mol
Exact Mass426.14
IUPAC Name8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-pyridin-3-ylethyl)purin-6-amine;ethane
SMILESCC.Cc1cc(Cl)cc(Sc2nc3c(N)ncnc3n2CCc2cccnc2)c1
InChIInChI=1S/C19H17ClN6S.C2H6/c1-12-7-14(20)9-15(8-12)27-19-25-16-17(21)23-11-24-18(16)26(19)6-4-13-3-2-5-22-10-13;1-2/h2-3,5,7-11H,4,6H2,1H3,(H2,21,23,24);1-2H3
InChIKeyIQVAQNCJRCMVMA-UHFFFAOYSA-N
XLogP5.19
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.98
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-pyridin-3-ylethyl)purin-6-amine;ethane?
The IUPAC name of 8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-pyridin-3-ylethyl)purin-6-amine;ethane (CID 162531596) is 8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-pyridin-3-ylethyl)purin-6-amine;ethane.
What is the SMILES notation for 8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-pyridin-3-ylethyl)purin-6-amine;ethane?
The canonical SMILES for 8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-pyridin-3-ylethyl)purin-6-amine;ethane is CC.Cc1cc(Cl)cc(Sc2nc3c(N)ncnc3n2CCc2cccnc2)c1.
What is the InChIKey of 8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-pyridin-3-ylethyl)purin-6-amine;ethane?
The InChIKey is IQVAQNCJRCMVMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6S.C2H6/c1-12-7-14(20)9-15(8-12)27-19-25-16-17(21)23-11-24-18(16)26(19)6-4-13-3-2-5-22-10-13;1-2/h2-3,5,7-11H,4,6H2,1H3,(H2,21,23,24);1-2H3.
What are the key properties of 8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-pyridin-3-ylethyl)purin-6-amine;ethane?
8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-pyridin-3-ylethyl)purin-6-amine;ethane has a molecular weight of 426.98 g/mol, XLogP of 5.19, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chloro-5-methylphenyl)sulfanyl-9-(2-pyridin-3-ylethyl)purin-6-amine;ethane is sourced from PubChem (CID 162531596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).