2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-9-propyl-1H-purin-6-one

C21H28N6O4S — CID 135430871

IUPAC2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-9-propyl-1H-purin-6-one
SMILESCCCn1cnc2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc21
InChIInChI=1S/C21H28N6O4S/c1-4-8-26-14-22-18-20(26)23-19(24-21(18)28)16-13-15(6-7-17(16)31-5-2)32(29,30)27-11-9-25(3)10-12-27/h6-7,13-14H,4-5,8-12H2,1-3H3,(H,23,24,28)
InChIKeyGTUICDWLBSULGR-UHFFFAOYSA-N
MW460.56 g/mol
LogP1.53
Rot. Bonds7

About 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-9-propyl-1H-purin-6-one

2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-9-propyl-1H-purin-6-one (PubChem CID 135430871) has the molecular formula C21H28N6O4S and a molecular weight of 460.56 g/mol. Its IUPAC name is 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-9-propyl-1H-purin-6-one.

Molecular Properties

Compound Name2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-9-propyl-1H-purin-6-one
PubChem CID135430871
Molecular FormulaC21H28N6O4S
Molecular Weight460.56 g/mol
Exact Mass460.19
IUPAC Name2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-9-propyl-1H-purin-6-one
SMILESCCCn1cnc2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc21
InChIInChI=1S/C21H28N6O4S/c1-4-8-26-14-22-18-20(26)23-19(24-21(18)28)16-13-15(6-7-17(16)31-5-2)32(29,30)27-11-9-25(3)10-12-27/h6-7,13-14H,4-5,8-12H2,1-3H3,(H,23,24,28)
InChIKeyGTUICDWLBSULGR-UHFFFAOYSA-N
XLogP1.53
TPSA113.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-9-propyl-1H-purin-6-one?
The IUPAC name of 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-9-propyl-1H-purin-6-one (CID 135430871) is 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-9-propyl-1H-purin-6-one.
What is the SMILES notation for 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-9-propyl-1H-purin-6-one?
The canonical SMILES for 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-9-propyl-1H-purin-6-one is CCCn1cnc2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(C)CC4)ccc3OCC)nc21.
What is the InChIKey of 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-9-propyl-1H-purin-6-one?
The InChIKey is GTUICDWLBSULGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O4S/c1-4-8-26-14-22-18-20(26)23-19(24-21(18)28)16-13-15(6-7-17(16)31-5-2)32(29,30)27-11-9-25(3)10-12-27/h6-7,13-14H,4-5,8-12H2,1-3H3,(H,23,24,28).
What are the key properties of 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-9-propyl-1H-purin-6-one?
2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-9-propyl-1H-purin-6-one has a molecular weight of 460.56 g/mol, XLogP of 1.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-9-propyl-1H-purin-6-one is sourced from PubChem (CID 135430871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).