2-[2-ethoxy-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]-6-methyl-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one

C25H30N8O4S — CID 135730253

IUPAC2-[2-ethoxy-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]-6-methyl-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one
SMILESCCCc1nc(C)n2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(c5ncccn5)CC4)ccc3OCC)nc12
InChIInChI=1S/C25H30N8O4S/c1-4-7-20-23-29-22(30-25(34)33(23)17(3)28-20)19-16-18(8-9-21(19)37-5-2)38(35,36)32-14-12-31(13-15-32)24-26-10-6-11-27-24/h6,8-11,16H,4-5,7,12-15H2,1-3H3,(H,29,30,34)
InChIKeyJINLAJUZKRMJQI-UHFFFAOYSA-N
MW538.63 g/mol
LogP2.05
Rot. Bonds8

About 2-[2-ethoxy-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]-6-methyl-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one

2-[2-ethoxy-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]-6-methyl-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one (PubChem CID 135730253) has the molecular formula C25H30N8O4S and a molecular weight of 538.63 g/mol. Its IUPAC name is 2-[2-ethoxy-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]-6-methyl-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one.

Molecular Properties

Compound Name2-[2-ethoxy-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]-6-methyl-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one
PubChem CID135730253
Molecular FormulaC25H30N8O4S
Molecular Weight538.63 g/mol
Exact Mass538.21
IUPAC Name2-[2-ethoxy-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]-6-methyl-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one
SMILESCCCc1nc(C)n2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(c5ncccn5)CC4)ccc3OCC)nc12
InChIInChI=1S/C25H30N8O4S/c1-4-7-20-23-29-22(30-25(34)33(23)17(3)28-20)19-16-18(8-9-21(19)37-5-2)38(35,36)32-14-12-31(13-15-32)24-26-10-6-11-27-24/h6,8-11,16H,4-5,7,12-15H2,1-3H3,(H,29,30,34)
InChIKeyJINLAJUZKRMJQI-UHFFFAOYSA-N
XLogP2.05
TPSA138.68 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.63
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[2-ethoxy-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]-6-methyl-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one with MolForge

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Related Compounds

N-benzyl-4-ethoxy-N-(2-hydroxyethyl)-3-(6-methyl-4-oxo-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)benzenesulfonamide
CID 135730274
8-cyclopentyl-2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-6-ethyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one;8-cyclopentyl-2-[2-ethoxy-5-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-6-ethyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one;8-cyclopentyl-2-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-6-ethyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one;2-[2-ethoxy-5-(4-hydroxypiperidin-1-yl)sulfonylphenyl]-6-methyl-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one
CID 157279735
2-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one
CID 142073064
ethane;2-(2-ethoxy-5-methylsulfonylphenyl)-6,8-dimethyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one
CID 142073052
8-cyclopentyl-2-[2-ethoxy-5-(4-ethylpiperazin-1-yl)sulfonylphenyl]-6-ethyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one
CID 135544363
5-[2-ethoxy-5-[4-(2-hydroxyphenyl)piperazin-1-yl]sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 136969619
5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrobromide
CID 135545922
5-(2-ethoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135565522
ethyl 4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazine-1-carboxylate
CID 135529005
4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazine-1-carbaldehyde
CID 135444791
butanedioic acid;5-[2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylphenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135545942
N-[2-[1,4-dihydropyrimidin-2-yl(ethyl)amino]ethyl]-4-ethoxy-3-(8-ethyl-6-methyl-4-oxo-3H-imidazo[1,5-a][1,3,5]triazin-2-yl)-N-methylbenzenesulfonamide
CID 142073047

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]-6-methyl-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one?
The IUPAC name of 2-[2-ethoxy-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]-6-methyl-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one (CID 135730253) is 2-[2-ethoxy-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]-6-methyl-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one.
What is the SMILES notation for 2-[2-ethoxy-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]-6-methyl-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one?
The canonical SMILES for 2-[2-ethoxy-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]-6-methyl-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one is CCCc1nc(C)n2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(c5ncccn5)CC4)ccc3OCC)nc12.
What is the InChIKey of 2-[2-ethoxy-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]-6-methyl-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one?
The InChIKey is JINLAJUZKRMJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O4S/c1-4-7-20-23-29-22(30-25(34)33(23)17(3)28-20)19-16-18(8-9-21(19)37-5-2)38(35,36)32-14-12-31(13-15-32)24-26-10-6-11-27-24/h6,8-11,16H,4-5,7,12-15H2,1-3H3,(H,29,30,34).
What are the key properties of 2-[2-ethoxy-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]-6-methyl-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one?
2-[2-ethoxy-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]-6-methyl-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one has a molecular weight of 538.63 g/mol, XLogP of 2.05, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-5-(4-pyrimidin-2-ylpiperazin-1-yl)sulfonylphenyl]-6-methyl-8-propyl-3H-imidazo[1,5-a][1,3,5]triazin-4-one is sourced from PubChem (CID 135730253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).