5-[(3,4-dichlorophenyl)methylamino]-1-[2-(2-methylsulfonylethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one

C17H19Cl2N5O4S — CID 154606873

IUPAC5-[(3,4-dichlorophenyl)methylamino]-1-[2-(2-methylsulfonylethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCS(=O)(=O)CCOCCn1ncc2nc(NCc3ccc(Cl)c(Cl)c3)[nH]c(=O)c21
InChIInChI=1S/C17H19Cl2N5O4S/c1-29(26,27)7-6-28-5-4-24-15-14(10-21-24)22-17(23-16(15)25)20-9-11-2-3-12(18)13(19)8-11/h2-3,8,10H,4-7,9H2,1H3,(H2,20,22,23,25)
InChIKeyXMQOJSHKQIEWIK-UHFFFAOYSA-N
MW460.34 g/mol
LogP2.10
Rot. Bonds9

About 5-[(3,4-dichlorophenyl)methylamino]-1-[2-(2-methylsulfonylethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one

5-[(3,4-dichlorophenyl)methylamino]-1-[2-(2-methylsulfonylethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 154606873) has the molecular formula C17H19Cl2N5O4S and a molecular weight of 460.34 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methylamino]-1-[2-(2-methylsulfonylethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)methylamino]-1-[2-(2-methylsulfonylethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID154606873
Molecular FormulaC17H19Cl2N5O4S
Molecular Weight460.34 g/mol
Exact Mass459.05
IUPAC Name5-[(3,4-dichlorophenyl)methylamino]-1-[2-(2-methylsulfonylethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESCS(=O)(=O)CCOCCn1ncc2nc(NCc3ccc(Cl)c(Cl)c3)[nH]c(=O)c21
InChIInChI=1S/C17H19Cl2N5O4S/c1-29(26,27)7-6-28-5-4-24-15-14(10-21-24)22-17(23-16(15)25)20-9-11-2-3-12(18)13(19)8-11/h2-3,8,10H,4-7,9H2,1H3,(H2,20,22,23,25)
InChIKeyXMQOJSHKQIEWIK-UHFFFAOYSA-N
XLogP2.10
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.34
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 5-[(3,4-dichlorophenyl)methylamino]-1-[2-(2-methylsulfonylethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one 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

1-[2-(2-aminoethoxy)ethyl]-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride
CID 154606593
methyl 2-[2-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethoxy]acetate
CID 154606635
5-[(3,4-dichlorophenyl)methylamino]-1-[2-(2-piperazin-1-ylethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;dihydrochloride
CID 162315574
5-[(3,4-dichlorophenyl)methylamino]-1-(2-methoxyethoxymethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 151107940
5-[(3,4-dichlorophenyl)methylamino]-1-[2-(iodoamino)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 155014392
5-[(3,4-dichlorophenyl)methylamino]-1-[2-[3-(oxan-2-yloxy)propoxy]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 154606630
5-[(3,4-dichlorophenyl)methylamino]-1-(2-piperazin-1-ylethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 154606905
1-benzyl-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 154606667
5-[(3,4-dichlorophenyl)methylamino]-1-[2-(5-ethyl-1,3,4-oxadiazol-2-yl)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride
CID 158576439
5-[(3,4-dichlorophenyl)methylamino]-1-[2-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 150232869
5-[(3,4-dichlorophenyl)methylamino]-1-(4-methoxybut-2-enyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 154941817
5-[(3,4-dichlorophenyl)methylamino]-1-(2-pyridin-3-ylethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 154606890

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-[2-(2-methylsulfonylethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-[2-(2-methylsulfonylethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 154606873) is 5-[(3,4-dichlorophenyl)methylamino]-1-[2-(2-methylsulfonylethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)methylamino]-1-[2-(2-methylsulfonylethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[(3,4-dichlorophenyl)methylamino]-1-[2-(2-methylsulfonylethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one is CS(=O)(=O)CCOCCn1ncc2nc(NCc3ccc(Cl)c(Cl)c3)[nH]c(=O)c21.
What is the InChIKey of 5-[(3,4-dichlorophenyl)methylamino]-1-[2-(2-methylsulfonylethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is XMQOJSHKQIEWIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N5O4S/c1-29(26,27)7-6-28-5-4-24-15-14(10-21-24)22-17(23-16(15)25)20-9-11-2-3-12(18)13(19)8-11/h2-3,8,10H,4-7,9H2,1H3,(H2,20,22,23,25).
What are the key properties of 5-[(3,4-dichlorophenyl)methylamino]-1-[2-(2-methylsulfonylethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-[(3,4-dichlorophenyl)methylamino]-1-[2-(2-methylsulfonylethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 460.34 g/mol, XLogP of 2.10, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dichlorophenyl)methylamino]-1-[2-(2-methylsulfonylethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 154606873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).