2-[2-ethoxy-5-[4-(3-fluoropropyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;hydrogen sulfate;hydron

C25H36FN5O8S2 — CID 173219482

IUPAC2-[2-ethoxy-5-[4-(3-fluoropropyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;hydrogen sulfate;hydron
SMILESCCCc1cn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CCCF)CC4)ccc3OCC)nc12.O=S(=O)([O-])O.[H+]
InChIInChI=1S/C25H34FN5O4S.H2O4S/c1-4-7-18-17-29(3)23-22(18)27-24(28-25(23)32)20-16-19(8-9-21(20)35-5-2)36(33,34)31-14-12-30(13-15-31)11-6-10-26;1-5(2,3)4/h8-9,16-17H,4-7,10-15H2,1-3H3,(H,27,28,32);(H2,1,2,3,4)
InChIKeyDJWHXUQDDBRATO-UHFFFAOYSA-N
MW617.72 g/mol
LogP2.06
Rot. Bonds10

About 2-[2-ethoxy-5-[4-(3-fluoropropyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;hydrogen sulfate;hydron

2-[2-ethoxy-5-[4-(3-fluoropropyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;hydrogen sulfate;hydron (PubChem CID 173219482) has the molecular formula C25H36FN5O8S2 and a molecular weight of 617.72 g/mol. Its IUPAC name is 2-[2-ethoxy-5-[4-(3-fluoropropyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;hydrogen sulfate;hydron.

Molecular Properties

Compound Name2-[2-ethoxy-5-[4-(3-fluoropropyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;hydrogen sulfate;hydron
PubChem CID173219482
Molecular FormulaC25H36FN5O8S2
Molecular Weight617.72 g/mol
Exact Mass617.20
IUPAC Name2-[2-ethoxy-5-[4-(3-fluoropropyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;hydrogen sulfate;hydron
SMILESCCCc1cn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CCCF)CC4)ccc3OCC)nc12.O=S(=O)([O-])O.[H+]
InChIInChI=1S/C25H34FN5O4S.H2O4S/c1-4-7-18-17-29(3)23-22(18)27-24(28-25(23)32)20-16-19(8-9-21(20)35-5-2)36(33,34)31-14-12-30(13-15-31)11-6-10-26;1-5(2,3)4/h8-9,16-17H,4-7,10-15H2,1-3H3,(H,27,28,32);(H2,1,2,3,4)
InChIKeyDJWHXUQDDBRATO-UHFFFAOYSA-N
XLogP2.06
TPSA177.96 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.72
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'sulphate', 'substructure': 'N/A'}

Analyze 2-[2-ethoxy-5-[4-(3-fluoropropyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;hydrogen sulfate;hydron with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-ethoxy-5-methylsulfonylphenyl)-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 161119515
2-[5-[4-[(1R)-1,2-dihydroxyethyl]piperidin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 146624467
5-[2-ethoxy-5-[4-(2-hydroxyethyl)piperazin-1-yl]sulfonylphenyl]-1-ethyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 135738539
2-[1-[3-(5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperidin-4-yl]ethanimidamide
CID 154282565
3-[4-[3-(5-ethyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-2-yl)-4-propoxyphenyl]sulfonylpiperazin-1-yl]-N-hydroxypropanamide
CID 162443984
ethoxy-[[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]methyl]-oxophosphanium
CID 135543114
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
2-[5-[4-(3-hydroxypropyl)piperazin-1-yl]sulfonyl-2-propoxyphenyl]-5-methyl-4-oxo-7-propyl-3H-pyrrolo[3,2-d]pyrimidine-6-carbaldehyde
CID 142477635
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
[4-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]sulfonylpiperazin-1-yl]methyl-methoxyphosphinic acid
CID 142097086
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

Frequently Asked Questions

What is the IUPAC name of 2-[2-ethoxy-5-[4-(3-fluoropropyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;hydrogen sulfate;hydron?
The IUPAC name of 2-[2-ethoxy-5-[4-(3-fluoropropyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;hydrogen sulfate;hydron (CID 173219482) is 2-[2-ethoxy-5-[4-(3-fluoropropyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;hydrogen sulfate;hydron.
What is the SMILES notation for 2-[2-ethoxy-5-[4-(3-fluoropropyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;hydrogen sulfate;hydron?
The canonical SMILES for 2-[2-ethoxy-5-[4-(3-fluoropropyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;hydrogen sulfate;hydron is CCCc1cn(C)c2c(=O)[nH]c(-c3cc(S(=O)(=O)N4CCN(CCCF)CC4)ccc3OCC)nc12.O=S(=O)([O-])O.[H+].
What is the InChIKey of 2-[2-ethoxy-5-[4-(3-fluoropropyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;hydrogen sulfate;hydron?
The InChIKey is DJWHXUQDDBRATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34FN5O4S.H2O4S/c1-4-7-18-17-29(3)23-22(18)27-24(28-25(23)32)20-16-19(8-9-21(20)35-5-2)36(33,34)31-14-12-30(13-15-31)11-6-10-26;1-5(2,3)4/h8-9,16-17H,4-7,10-15H2,1-3H3,(H,27,28,32);(H2,1,2,3,4).
What are the key properties of 2-[2-ethoxy-5-[4-(3-fluoropropyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;hydrogen sulfate;hydron?
2-[2-ethoxy-5-[4-(3-fluoropropyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;hydrogen sulfate;hydron has a molecular weight of 617.72 g/mol, XLogP of 2.06, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-ethoxy-5-[4-(3-fluoropropyl)piperazin-1-yl]sulfonylphenyl]-5-methyl-7-propyl-3H-pyrrolo[3,2-d]pyrimidin-4-one;hydrogen sulfate;hydron is sourced from PubChem (CID 173219482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).