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

C18H21Cl2N7O — CID 154606905

IUPAC5-[(3,4-dichlorophenyl)methylamino]-1-(2-piperazin-1-ylethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2cnn(CCN3CCNCC3)c12
InChIInChI=1S/C18H21Cl2N7O/c19-13-2-1-12(9-14(13)20)10-22-18-24-15-11-23-27(16(15)17(28)25-18)8-7-26-5-3-21-4-6-26/h1-2,9,11,21H,3-8,10H2,(H2,22,24,25,28)
InChIKeyGRARWDASWAPVOV-UHFFFAOYSA-N
MW422.32 g/mol
LogP1.94
Rot. Bonds6

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

5-[(3,4-dichlorophenyl)methylamino]-1-(2-piperazin-1-ylethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one (PubChem CID 154606905) has the molecular formula C18H21Cl2N7O and a molecular weight of 422.32 g/mol. Its IUPAC name is 5-[(3,4-dichlorophenyl)methylamino]-1-(2-piperazin-1-ylethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-[(3,4-dichlorophenyl)methylamino]-1-(2-piperazin-1-ylethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
PubChem CID154606905
Molecular FormulaC18H21Cl2N7O
Molecular Weight422.32 g/mol
Exact Mass421.12
IUPAC Name5-[(3,4-dichlorophenyl)methylamino]-1-(2-piperazin-1-ylethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
SMILESO=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2cnn(CCN3CCNCC3)c12
InChIInChI=1S/C18H21Cl2N7O/c19-13-2-1-12(9-14(13)20)10-22-18-24-15-11-23-27(16(15)17(28)25-18)8-7-26-5-3-21-4-6-26/h1-2,9,11,21H,3-8,10H2,(H2,22,24,25,28)
InChIKeyGRARWDASWAPVOV-UHFFFAOYSA-N
XLogP1.94
TPSA90.87 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.32
LogP ≤ 51.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-(iodoamino)ethyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 155014392
1-benzyl-5-[(3,4-dichlorophenyl)methylamino]-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 154606667
5-[(3,4-dichlorophenyl)methylamino]-1-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 152695556
4-[[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]methyl]piperidine-4-carboxylic acid
CID 150031277
5-[(3,4-dichlorophenyl)methylamino]-1-(pyrrolidin-3-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride
CID 154606726
5-[(3,4-dichlorophenyl)methylamino]-1-(2-hydroxy-3-morpholin-4-ylpropyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one;hydrochloride
CID 154606894
5-[(3,4-dichlorophenyl)methylamino]-1-(2-pyridin-3-ylethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 154606890
2-[2-[5-[(3,4-dichlorophenyl)methylamino]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-1-yl]ethyl]guanidine;hydrochloride
CID 154606717
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-(pyrrolidin-2-ylmethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one
CID 154606858

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-(2-piperazin-1-ylethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-[(3,4-dichlorophenyl)methylamino]-1-(2-piperazin-1-ylethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one (CID 154606905) is 5-[(3,4-dichlorophenyl)methylamino]-1-(2-piperazin-1-ylethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-[(3,4-dichlorophenyl)methylamino]-1-(2-piperazin-1-ylethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-[(3,4-dichlorophenyl)methylamino]-1-(2-piperazin-1-ylethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one is O=c1[nH]c(NCc2ccc(Cl)c(Cl)c2)nc2cnn(CCN3CCNCC3)c12.
What is the InChIKey of 5-[(3,4-dichlorophenyl)methylamino]-1-(2-piperazin-1-ylethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
The InChIKey is GRARWDASWAPVOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21Cl2N7O/c19-13-2-1-12(9-14(13)20)10-22-18-24-15-11-23-27(16(15)17(28)25-18)8-7-26-5-3-21-4-6-26/h1-2,9,11,21H,3-8,10H2,(H2,22,24,25,28).
What are the key properties of 5-[(3,4-dichlorophenyl)methylamino]-1-(2-piperazin-1-ylethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one?
5-[(3,4-dichlorophenyl)methylamino]-1-(2-piperazin-1-ylethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one has a molecular weight of 422.32 g/mol, XLogP of 1.94, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dichlorophenyl)methylamino]-1-(2-piperazin-1-ylethyl)-6H-pyrazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 154606905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).