7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione

C21H24N6O3S — CID 4586005

IUPAC7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione
SMILESCC1CCCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2nc3ccccc3o2)C1
InChIInChI=1S/C21H24N6O3S/c1-13-6-5-9-26(12-13)19-23-17-16(18(28)24-20(29)25(17)2)27(19)10-11-31-21-22-14-7-3-4-8-15(14)30-21/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H,24,28,29)
InChIKeyOQKHKCJTLDMZKT-UHFFFAOYSA-N
MW440.53 g/mol
LogP2.59
Rot. Bonds5

About 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione

7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione (PubChem CID 4586005) has the molecular formula C21H24N6O3S and a molecular weight of 440.53 g/mol. Its IUPAC name is 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione.

Molecular Properties

Compound Name7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione
PubChem CID4586005
Molecular FormulaC21H24N6O3S
Molecular Weight440.53 g/mol
Exact Mass440.16
IUPAC Name7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione
SMILESCC1CCCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2nc3ccccc3o2)C1
InChIInChI=1S/C21H24N6O3S/c1-13-6-5-9-26(12-13)19-23-17-16(18(28)24-20(29)25(17)2)27(19)10-11-31-21-22-14-7-3-4-8-15(14)30-21/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H,24,28,29)
InChIKeyOQKHKCJTLDMZKT-UHFFFAOYSA-N
XLogP2.59
TPSA101.95 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione?
The IUPAC name of 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione (CID 4586005) is 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione.
What is the SMILES notation for 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione?
The canonical SMILES for 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione is CC1CCCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2CCSc2nc3ccccc3o2)C1.
What is the InChIKey of 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione?
The InChIKey is OQKHKCJTLDMZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3S/c1-13-6-5-9-26(12-13)19-23-17-16(18(28)24-20(29)25(17)2)27(19)10-11-31-21-22-14-7-3-4-8-15(14)30-21/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H,24,28,29).
What are the key properties of 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione?
7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione has a molecular weight of 440.53 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(1,3-benzoxazol-2-ylsulfanyl)ethyl]-3-methyl-8-(3-methylpiperidin-1-yl)purine-2,6-dione is sourced from PubChem (CID 4586005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).