9-benzyl-2-chloro-N-(4-methylsulfanylphenyl)purin-6-amine

C19H16ClN5S — CID 5271933

IUPAC9-benzyl-2-chloro-N-(4-methylsulfanylphenyl)purin-6-amine
SMILESCSc1ccc(Nc2nc(Cl)nc3c2ncn3Cc2ccccc2)cc1
InChIInChI=1S/C19H16ClN5S/c1-26-15-9-7-14(8-10-15)22-17-16-18(24-19(20)23-17)25(12-21-16)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,22,23,24)
InChIKeyXHNRRGSSXJGHPV-UHFFFAOYSA-N
MW381.89 g/mol
LogP4.99
Rot. Bonds5

About 9-benzyl-2-chloro-N-(4-methylsulfanylphenyl)purin-6-amine

9-benzyl-2-chloro-N-(4-methylsulfanylphenyl)purin-6-amine (PubChem CID 5271933) has the molecular formula C19H16ClN5S and a molecular weight of 381.89 g/mol. Its IUPAC name is 9-benzyl-2-chloro-N-(4-methylsulfanylphenyl)purin-6-amine.

Molecular Properties

Compound Name9-benzyl-2-chloro-N-(4-methylsulfanylphenyl)purin-6-amine
PubChem CID5271933
Molecular FormulaC19H16ClN5S
Molecular Weight381.89 g/mol
Exact Mass381.08
IUPAC Name9-benzyl-2-chloro-N-(4-methylsulfanylphenyl)purin-6-amine
SMILESCSc1ccc(Nc2nc(Cl)nc3c2ncn3Cc2ccccc2)cc1
InChIInChI=1S/C19H16ClN5S/c1-26-15-9-7-14(8-10-15)22-17-16-18(24-19(20)23-17)25(12-21-16)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,22,23,24)
InChIKeyXHNRRGSSXJGHPV-UHFFFAOYSA-N
XLogP4.99
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.89
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-2-chloro-N-(4-methylsulfanylphenyl)purin-6-amine?
The IUPAC name of 9-benzyl-2-chloro-N-(4-methylsulfanylphenyl)purin-6-amine (CID 5271933) is 9-benzyl-2-chloro-N-(4-methylsulfanylphenyl)purin-6-amine.
What is the SMILES notation for 9-benzyl-2-chloro-N-(4-methylsulfanylphenyl)purin-6-amine?
The canonical SMILES for 9-benzyl-2-chloro-N-(4-methylsulfanylphenyl)purin-6-amine is CSc1ccc(Nc2nc(Cl)nc3c2ncn3Cc2ccccc2)cc1.
What is the InChIKey of 9-benzyl-2-chloro-N-(4-methylsulfanylphenyl)purin-6-amine?
The InChIKey is XHNRRGSSXJGHPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN5S/c1-26-15-9-7-14(8-10-15)22-17-16-18(24-19(20)23-17)25(12-21-16)11-13-5-3-2-4-6-13/h2-10,12H,11H2,1H3,(H,22,23,24).
What are the key properties of 9-benzyl-2-chloro-N-(4-methylsulfanylphenyl)purin-6-amine?
9-benzyl-2-chloro-N-(4-methylsulfanylphenyl)purin-6-amine has a molecular weight of 381.89 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-2-chloro-N-(4-methylsulfanylphenyl)purin-6-amine is sourced from PubChem (CID 5271933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).