6-chloro-9-[(3,5-dimethyl-4-methylsulfanyl-2-pyridinyl)methyl]purin-2-amine

C14H15ClN6S — CID 16735916

IUPAC6-chloro-9-[(3,5-dimethyl-4-methylsulfanyl-2-pyridinyl)methyl]purin-2-amine
SMILESCSc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C14H15ClN6S/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)
InChIKeyYUMPZOGCTVEPBT-UHFFFAOYSA-N
MW334.84 g/mol
LogP2.84
Rot. Bonds3

About 6-chloro-9-[(3,5-dimethyl-4-methylsulfanyl-2-pyridinyl)methyl]purin-2-amine

6-chloro-9-[(3,5-dimethyl-4-methylsulfanyl-2-pyridinyl)methyl]purin-2-amine (PubChem CID 16735916) has the molecular formula C14H15ClN6S and a molecular weight of 334.84 g/mol. Its IUPAC name is 6-chloro-9-[(3,5-dimethyl-4-methylsulfanyl-2-pyridinyl)methyl]purin-2-amine.

Molecular Properties

Compound Name6-chloro-9-[(3,5-dimethyl-4-methylsulfanyl-2-pyridinyl)methyl]purin-2-amine
PubChem CID16735916
Molecular FormulaC14H15ClN6S
Molecular Weight334.84 g/mol
Exact Mass334.08
IUPAC Name6-chloro-9-[(3,5-dimethyl-4-methylsulfanyl-2-pyridinyl)methyl]purin-2-amine
SMILESCSc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C14H15ClN6S/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20)
InChIKeyYUMPZOGCTVEPBT-UHFFFAOYSA-N
XLogP2.84
TPSA82.51 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.84
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-9-[(3,5-dimethyl-4-methylsulfanyl-2-pyridinyl)methyl]purin-2-amine?
The IUPAC name of 6-chloro-9-[(3,5-dimethyl-4-methylsulfanyl-2-pyridinyl)methyl]purin-2-amine (CID 16735916) is 6-chloro-9-[(3,5-dimethyl-4-methylsulfanyl-2-pyridinyl)methyl]purin-2-amine.
What is the SMILES notation for 6-chloro-9-[(3,5-dimethyl-4-methylsulfanyl-2-pyridinyl)methyl]purin-2-amine?
The canonical SMILES for 6-chloro-9-[(3,5-dimethyl-4-methylsulfanyl-2-pyridinyl)methyl]purin-2-amine is CSc1c(C)cnc(Cn2cnc3c(Cl)nc(N)nc32)c1C.
What is the InChIKey of 6-chloro-9-[(3,5-dimethyl-4-methylsulfanyl-2-pyridinyl)methyl]purin-2-amine?
The InChIKey is YUMPZOGCTVEPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN6S/c1-7-4-17-9(8(2)11(7)22-3)5-21-6-18-10-12(15)19-14(16)20-13(10)21/h4,6H,5H2,1-3H3,(H2,16,19,20).
What are the key properties of 6-chloro-9-[(3,5-dimethyl-4-methylsulfanyl-2-pyridinyl)methyl]purin-2-amine?
6-chloro-9-[(3,5-dimethyl-4-methylsulfanyl-2-pyridinyl)methyl]purin-2-amine has a molecular weight of 334.84 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-9-[(3,5-dimethyl-4-methylsulfanyl-2-pyridinyl)methyl]purin-2-amine is sourced from PubChem (CID 16735916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).