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

C16H19Cl3N6O2 — CID 154606593

IUPAC1-[2-(2-aminoethoxy)ethyl]-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride
SMILESCl.NCCOCCn1ncc2nc(NCc3ccc(Cl)c(Cl)c3)[nH]c(=O)c21
InChIInChI=1S/C16H18Cl2N6O2.ClH/c17-11-2-1-10(7-12(11)18)8-20-16-22-13-9-21-24(4-6-26-5-3-19)14(13)15(25)23-16;/h1-2,7,9H,3-6,8,19H2,(H2,20,22,23,25);1H
InChIKeyQNSITNHXJGGVPW-UHFFFAOYSA-N
MW433.73 g/mol
LogP2.44
Rot. Bonds8

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

1-[2-(2-aminoethoxy)ethyl]-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride (PubChem CID 154606593) has the molecular formula C16H19Cl3N6O2 and a molecular weight of 433.73 g/mol. Its IUPAC name is 1-[2-(2-aminoethoxy)ethyl]-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride.

Molecular Properties

Compound Name1-[2-(2-aminoethoxy)ethyl]-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride
PubChem CID154606593
Molecular FormulaC16H19Cl3N6O2
Molecular Weight433.73 g/mol
Exact Mass432.06
IUPAC Name1-[2-(2-aminoethoxy)ethyl]-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride
SMILESCl.NCCOCCn1ncc2nc(NCc3ccc(Cl)c(Cl)c3)[nH]c(=O)c21
InChIInChI=1S/C16H18Cl2N6O2.ClH/c17-11-2-1-10(7-12(11)18)8-20-16-22-13-9-21-24(4-6-26-5-3-19)14(13)15(25)23-16;/h1-2,7,9H,3-6,8,19H2,(H2,20,22,23,25);1H
InChIKeyQNSITNHXJGGVPW-UHFFFAOYSA-N
XLogP2.44
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.73
LogP ≤ 52.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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-(2-methylsulfonylethoxy)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 154606873
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-(iodoamino)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 155014392
2-[2-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethyl]guanidine;hydrochloride
CID 154606717
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-methoxyethoxymethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 151107940
1-benzyl-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 154606667
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-(2-piperazin-1-ylethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 154606905
5-[(3,4-dichlorophenyl)methylamino]-1-(2-pyridin-3-ylethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 154606890
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

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-aminoethoxy)ethyl]-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride?
The IUPAC name of 1-[2-(2-aminoethoxy)ethyl]-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride (CID 154606593) is 1-[2-(2-aminoethoxy)ethyl]-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride.
What is the SMILES notation for 1-[2-(2-aminoethoxy)ethyl]-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride?
The canonical SMILES for 1-[2-(2-aminoethoxy)ethyl]-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride is Cl.NCCOCCn1ncc2nc(NCc3ccc(Cl)c(Cl)c3)[nH]c(=O)c21.
What is the InChIKey of 1-[2-(2-aminoethoxy)ethyl]-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride?
The InChIKey is QNSITNHXJGGVPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N6O2.ClH/c17-11-2-1-10(7-12(11)18)8-20-16-22-13-9-21-24(4-6-26-5-3-19)14(13)15(25)23-16;/h1-2,7,9H,3-6,8,19H2,(H2,20,22,23,25);1H.
What are the key properties of 1-[2-(2-aminoethoxy)ethyl]-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride?
1-[2-(2-aminoethoxy)ethyl]-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride has a molecular weight of 433.73 g/mol, XLogP of 2.44, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-aminoethoxy)ethyl]-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride is sourced from PubChem (CID 154606593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).