8-(4-fluorophenyl)-2-methyl-9-propyl-N-(2-thiomorpholin-4-ylethyl)purin-6-amine

C21H27FN6S — CID 6605069

IUPAC8-(4-fluorophenyl)-2-methyl-9-propyl-N-(2-thiomorpholin-4-ylethyl)purin-6-amine
SMILESCCCn1c(-c2ccc(F)cc2)nc2c(NCCN3CCSCC3)nc(C)nc21
InChIInChI=1S/C21H27FN6S/c1-3-9-28-20(16-4-6-17(22)7-5-16)26-18-19(24-15(2)25-21(18)28)23-8-10-27-11-13-29-14-12-27/h4-7H,3,8-14H2,1-2H3,(H,23,24,25)
InChIKeyROSNHLBDCXMWBN-UHFFFAOYSA-N
MW414.55 g/mol
LogP3.81
Rot. Bonds7

About 8-(4-fluorophenyl)-2-methyl-9-propyl-N-(2-thiomorpholin-4-ylethyl)purin-6-amine

8-(4-fluorophenyl)-2-methyl-9-propyl-N-(2-thiomorpholin-4-ylethyl)purin-6-amine (PubChem CID 6605069) has the molecular formula C21H27FN6S and a molecular weight of 414.55 g/mol. Its IUPAC name is 8-(4-fluorophenyl)-2-methyl-9-propyl-N-(2-thiomorpholin-4-ylethyl)purin-6-amine.

Molecular Properties

Compound Name8-(4-fluorophenyl)-2-methyl-9-propyl-N-(2-thiomorpholin-4-ylethyl)purin-6-amine
PubChem CID6605069
Molecular FormulaC21H27FN6S
Molecular Weight414.55 g/mol
Exact Mass414.20
IUPAC Name8-(4-fluorophenyl)-2-methyl-9-propyl-N-(2-thiomorpholin-4-ylethyl)purin-6-amine
SMILESCCCn1c(-c2ccc(F)cc2)nc2c(NCCN3CCSCC3)nc(C)nc21
InChIInChI=1S/C21H27FN6S/c1-3-9-28-20(16-4-6-17(22)7-5-16)26-18-19(24-15(2)25-21(18)28)23-8-10-27-11-13-29-14-12-27/h4-7H,3,8-14H2,1-2H3,(H,23,24,25)
InChIKeyROSNHLBDCXMWBN-UHFFFAOYSA-N
XLogP3.81
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.55
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 8-(4-fluorophenyl)-2-methyl-9-propyl-N-(2-thiomorpholin-4-ylethyl)purin-6-amine?
The IUPAC name of 8-(4-fluorophenyl)-2-methyl-9-propyl-N-(2-thiomorpholin-4-ylethyl)purin-6-amine (CID 6605069) is 8-(4-fluorophenyl)-2-methyl-9-propyl-N-(2-thiomorpholin-4-ylethyl)purin-6-amine.
What is the SMILES notation for 8-(4-fluorophenyl)-2-methyl-9-propyl-N-(2-thiomorpholin-4-ylethyl)purin-6-amine?
The canonical SMILES for 8-(4-fluorophenyl)-2-methyl-9-propyl-N-(2-thiomorpholin-4-ylethyl)purin-6-amine is CCCn1c(-c2ccc(F)cc2)nc2c(NCCN3CCSCC3)nc(C)nc21.
What is the InChIKey of 8-(4-fluorophenyl)-2-methyl-9-propyl-N-(2-thiomorpholin-4-ylethyl)purin-6-amine?
The InChIKey is ROSNHLBDCXMWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN6S/c1-3-9-28-20(16-4-6-17(22)7-5-16)26-18-19(24-15(2)25-21(18)28)23-8-10-27-11-13-29-14-12-27/h4-7H,3,8-14H2,1-2H3,(H,23,24,25).
What are the key properties of 8-(4-fluorophenyl)-2-methyl-9-propyl-N-(2-thiomorpholin-4-ylethyl)purin-6-amine?
8-(4-fluorophenyl)-2-methyl-9-propyl-N-(2-thiomorpholin-4-ylethyl)purin-6-amine has a molecular weight of 414.55 g/mol, XLogP of 3.81, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-fluorophenyl)-2-methyl-9-propyl-N-(2-thiomorpholin-4-ylethyl)purin-6-amine is sourced from PubChem (CID 6605069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).