4-[8-ethyl-9-methyl-2-[(4-methylsulfonylphenyl)methylsulfonyl]purin-6-yl]morpholine

C20H25N5O5S2 — CID 141283751

IUPAC4-[8-ethyl-9-methyl-2-[(4-methylsulfonylphenyl)methylsulfonyl]purin-6-yl]morpholine
SMILESCCc1nc2c(N3CCOCC3)nc(S(=O)(=O)Cc3ccc(S(C)(=O)=O)cc3)nc2n1C
InChIInChI=1S/C20H25N5O5S2/c1-4-16-21-17-18(24(16)2)22-20(23-19(17)25-9-11-30-12-10-25)32(28,29)13-14-5-7-15(8-6-14)31(3,26)27/h5-8H,4,9-13H2,1-3H3
InChIKeyWPSZVCWJHBDTON-UHFFFAOYSA-N
MW479.58 g/mol
LogP1.14
Rot. Bonds6

About 4-[8-ethyl-9-methyl-2-[(4-methylsulfonylphenyl)methylsulfonyl]purin-6-yl]morpholine

4-[8-ethyl-9-methyl-2-[(4-methylsulfonylphenyl)methylsulfonyl]purin-6-yl]morpholine (PubChem CID 141283751) has the molecular formula C20H25N5O5S2 and a molecular weight of 479.58 g/mol. Its IUPAC name is 4-[8-ethyl-9-methyl-2-[(4-methylsulfonylphenyl)methylsulfonyl]purin-6-yl]morpholine.

Molecular Properties

Compound Name4-[8-ethyl-9-methyl-2-[(4-methylsulfonylphenyl)methylsulfonyl]purin-6-yl]morpholine
PubChem CID141283751
Molecular FormulaC20H25N5O5S2
Molecular Weight479.58 g/mol
Exact Mass479.13
IUPAC Name4-[8-ethyl-9-methyl-2-[(4-methylsulfonylphenyl)methylsulfonyl]purin-6-yl]morpholine
SMILESCCc1nc2c(N3CCOCC3)nc(S(=O)(=O)Cc3ccc(S(C)(=O)=O)cc3)nc2n1C
InChIInChI=1S/C20H25N5O5S2/c1-4-16-21-17-18(24(16)2)22-20(23-19(17)25-9-11-30-12-10-25)32(28,29)13-14-5-7-15(8-6-14)31(3,26)27/h5-8H,4,9-13H2,1-3H3
InChIKeyWPSZVCWJHBDTON-UHFFFAOYSA-N
XLogP1.14
TPSA124.35 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[8-ethyl-9-methyl-2-[(4-methylsulfonylphenyl)methylsulfonyl]purin-6-yl]morpholine?
The IUPAC name of 4-[8-ethyl-9-methyl-2-[(4-methylsulfonylphenyl)methylsulfonyl]purin-6-yl]morpholine (CID 141283751) is 4-[8-ethyl-9-methyl-2-[(4-methylsulfonylphenyl)methylsulfonyl]purin-6-yl]morpholine.
What is the SMILES notation for 4-[8-ethyl-9-methyl-2-[(4-methylsulfonylphenyl)methylsulfonyl]purin-6-yl]morpholine?
The canonical SMILES for 4-[8-ethyl-9-methyl-2-[(4-methylsulfonylphenyl)methylsulfonyl]purin-6-yl]morpholine is CCc1nc2c(N3CCOCC3)nc(S(=O)(=O)Cc3ccc(S(C)(=O)=O)cc3)nc2n1C.
What is the InChIKey of 4-[8-ethyl-9-methyl-2-[(4-methylsulfonylphenyl)methylsulfonyl]purin-6-yl]morpholine?
The InChIKey is WPSZVCWJHBDTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O5S2/c1-4-16-21-17-18(24(16)2)22-20(23-19(17)25-9-11-30-12-10-25)32(28,29)13-14-5-7-15(8-6-14)31(3,26)27/h5-8H,4,9-13H2,1-3H3.
What are the key properties of 4-[8-ethyl-9-methyl-2-[(4-methylsulfonylphenyl)methylsulfonyl]purin-6-yl]morpholine?
4-[8-ethyl-9-methyl-2-[(4-methylsulfonylphenyl)methylsulfonyl]purin-6-yl]morpholine has a molecular weight of 479.58 g/mol, XLogP of 1.14, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-ethyl-9-methyl-2-[(4-methylsulfonylphenyl)methylsulfonyl]purin-6-yl]morpholine is sourced from PubChem (CID 141283751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).