4-(methylamino)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;dihydrochloride

C15H25Cl2N7O — CID 119840099

IUPAC4-(methylamino)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCNCCCC(=O)N1CCN(c2ncnc3c2cnn3C)CC1.Cl.Cl
InChIInChI=1S/C15H23N7O.2ClH/c1-16-5-3-4-13(23)21-6-8-22(9-7-21)15-12-10-19-20(2)14(12)17-11-18-15;;/h10-11,16H,3-9H2,1-2H3;2*1H
InChIKeyBNWINCMDAFCDRU-UHFFFAOYSA-N
MW390.32 g/mol
LogP0.86
Rot. Bonds5

About 4-(methylamino)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;dihydrochloride

4-(methylamino)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;dihydrochloride (PubChem CID 119840099) has the molecular formula C15H25Cl2N7O and a molecular weight of 390.32 g/mol. Its IUPAC name is 4-(methylamino)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name4-(methylamino)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;dihydrochloride
PubChem CID119840099
Molecular FormulaC15H25Cl2N7O
Molecular Weight390.32 g/mol
Exact Mass389.15
IUPAC Name4-(methylamino)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;dihydrochloride
SMILESCNCCCC(=O)N1CCN(c2ncnc3c2cnn3C)CC1.Cl.Cl
InChIInChI=1S/C15H23N7O.2ClH/c1-16-5-3-4-13(23)21-6-8-22(9-7-21)15-12-10-19-20(2)14(12)17-11-18-15;;/h10-11,16H,3-9H2,1-2H3;2*1H
InChIKeyBNWINCMDAFCDRU-UHFFFAOYSA-N
XLogP0.86
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.32
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-piperidin-1-ylethanone
CID 32712917
(1-aminocyclopentyl)-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 119840114
1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenoxyethanone
CID 16617347
2-(4-chlorophenyl)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 16589637
(2R)-2-amino-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 119840120
1-ethyl-3-[3-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-oxopropyl]benzimidazol-2-one
CID 16589727
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone;dihydrochloride
CID 120773398
1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-thiophen-3-ylethanone
CID 31123489
1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-(5-phenyl-1,3-oxazol-2-yl)propan-1-one
CID 16617436
4-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-ol
CID 110931563
1-methyl-4-piperazin-1-ylpyrazolo[5,4-d]pyrimidine;dihydrochloride
CID 166000897
2-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
CID 31123660

Frequently Asked Questions

What is the IUPAC name of 4-(methylamino)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;dihydrochloride?
The IUPAC name of 4-(methylamino)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;dihydrochloride (CID 119840099) is 4-(methylamino)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;dihydrochloride.
What is the SMILES notation for 4-(methylamino)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;dihydrochloride?
The canonical SMILES for 4-(methylamino)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;dihydrochloride is CNCCCC(=O)N1CCN(c2ncnc3c2cnn3C)CC1.Cl.Cl.
What is the InChIKey of 4-(methylamino)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;dihydrochloride?
The InChIKey is BNWINCMDAFCDRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N7O.2ClH/c1-16-5-3-4-13(23)21-6-8-22(9-7-21)15-12-10-19-20(2)14(12)17-11-18-15;;/h10-11,16H,3-9H2,1-2H3;2*1H.
What are the key properties of 4-(methylamino)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;dihydrochloride?
4-(methylamino)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;dihydrochloride has a molecular weight of 390.32 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(methylamino)-1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 119840099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).