methyl 2-[2-[2-[5-(3,4-dichloro-N-methylanilino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethoxy]ethoxy]acetate

C19H21Cl2N5O5 — CID 154941878

IUPACmethyl 2-[2-[2-[5-(3,4-dichloro-N-methylanilino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethoxy]ethoxy]acetate
SMILESCOC(=O)COCCOCCn1ncc2nc(N(C)c3ccc(Cl)c(Cl)c3)[nH]c(=O)c21
InChIInChI=1S/C19H21Cl2N5O5/c1-25(12-3-4-13(20)14(21)9-12)19-23-15-10-22-26(17(15)18(28)24-19)5-6-30-7-8-31-11-16(27)29-2/h3-4,9-10H,5-8,11H2,1-2H3,(H,23,24,28)
InChIKeyLMSVOTSTEATRNL-UHFFFAOYSA-N
MW470.31 g/mol
LogP2.40
Rot. Bonds10

About methyl 2-[2-[2-[5-(3,4-dichloro-N-methylanilino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethoxy]ethoxy]acetate

methyl 2-[2-[2-[5-(3,4-dichloro-N-methylanilino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethoxy]ethoxy]acetate (PubChem CID 154941878) has the molecular formula C19H21Cl2N5O5 and a molecular weight of 470.31 g/mol. Its IUPAC name is methyl 2-[2-[2-[5-(3,4-dichloro-N-methylanilino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethoxy]ethoxy]acetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-[5-(3,4-dichloro-N-methylanilino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethoxy]ethoxy]acetate
PubChem CID154941878
Molecular FormulaC19H21Cl2N5O5
Molecular Weight470.31 g/mol
Exact Mass469.09
IUPAC Namemethyl 2-[2-[2-[5-(3,4-dichloro-N-methylanilino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethoxy]ethoxy]acetate
SMILESCOC(=O)COCCOCCn1ncc2nc(N(C)c3ccc(Cl)c(Cl)c3)[nH]c(=O)c21
InChIInChI=1S/C19H21Cl2N5O5/c1-25(12-3-4-13(20)14(21)9-12)19-23-15-10-22-26(17(15)18(28)24-19)5-6-30-7-8-31-11-16(27)29-2/h3-4,9-10H,5-8,11H2,1-2H3,(H,23,24,28)
InChIKeyLMSVOTSTEATRNL-UHFFFAOYSA-N
XLogP2.40
TPSA111.57 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.31
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-[2-[2-[5-(3,4-dichloro-N-methylanilino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethoxy]ethoxy]acetate 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

5-[5-(3,4-dichloro-N-methylanilino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]pentanoic acid
CID 155004590
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-dichloro-N-methylanilino)-1-[2-(2-hydroxyethoxy)ethyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidine-3-carbonitrile
CID 155004608
1-[2-(2-aminoethoxy)ethyl]-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride
CID 154606593
5-[(3,4-dichlorophenyl)methylamino]-1-[2-(2-methylsulfonylethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 154606873
5-[(3,4-dichlorophenyl)methylamino]-1-(2-methoxyethoxymethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 151107940
5-(3,4-dichloro-N-methylanilino)-3-(2-hydroxyethyl)-1-methyl-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 154941964
5-(4-chloro-N,3-dimethylanilino)-3-fluoro-1-[2-(2-hydroxyethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 155004628
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-dichloro-N-methylanilino)-1,6-dihydropyrazolo[4,5-d]pyrimidin-7-one
CID 155004631
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-[[6-(hydroxymethyl)-3-pyridinyl]oxy]ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 150232869

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[5-(3,4-dichloro-N-methylanilino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethoxy]ethoxy]acetate?
The IUPAC name of methyl 2-[2-[2-[5-(3,4-dichloro-N-methylanilino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethoxy]ethoxy]acetate (CID 154941878) is methyl 2-[2-[2-[5-(3,4-dichloro-N-methylanilino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethoxy]ethoxy]acetate.
What is the SMILES notation for methyl 2-[2-[2-[5-(3,4-dichloro-N-methylanilino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethoxy]ethoxy]acetate?
The canonical SMILES for methyl 2-[2-[2-[5-(3,4-dichloro-N-methylanilino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethoxy]ethoxy]acetate is COC(=O)COCCOCCn1ncc2nc(N(C)c3ccc(Cl)c(Cl)c3)[nH]c(=O)c21.
What is the InChIKey of methyl 2-[2-[2-[5-(3,4-dichloro-N-methylanilino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethoxy]ethoxy]acetate?
The InChIKey is LMSVOTSTEATRNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N5O5/c1-25(12-3-4-13(20)14(21)9-12)19-23-15-10-22-26(17(15)18(28)24-19)5-6-30-7-8-31-11-16(27)29-2/h3-4,9-10H,5-8,11H2,1-2H3,(H,23,24,28).
What are the key properties of methyl 2-[2-[2-[5-(3,4-dichloro-N-methylanilino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethoxy]ethoxy]acetate?
methyl 2-[2-[2-[5-(3,4-dichloro-N-methylanilino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethoxy]ethoxy]acetate has a molecular weight of 470.31 g/mol, XLogP of 2.40, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-[5-(3,4-dichloro-N-methylanilino)-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethoxy]ethoxy]acetate is sourced from PubChem (CID 154941878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).