3-amino-1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride

C20H27Cl2N7O — CID 119953895

IUPAC3-amino-1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
SMILESCc1nc(N2CCN(C(=O)CC(N)c3ccccc3)CC2)c2cnn(C)c2n1.Cl.Cl
InChIInChI=1S/C20H25N7O.2ClH/c1-14-23-19-16(13-22-25(19)2)20(24-14)27-10-8-26(9-11-27)18(28)12-17(21)15-6-4-3-5-7-15;;/h3-7,13,17H,8-12,21H2,1-2H3;2*1H
InChIKeyQUWMPRDSJDXQCI-UHFFFAOYSA-N
MW452.39 g/mol
LogP2.25
Rot. Bonds4

About 3-amino-1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride

3-amino-1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride (PubChem CID 119953895) has the molecular formula C20H27Cl2N7O and a molecular weight of 452.39 g/mol. Its IUPAC name is 3-amino-1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-amino-1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
PubChem CID119953895
Molecular FormulaC20H27Cl2N7O
Molecular Weight452.39 g/mol
Exact Mass451.17
IUPAC Name3-amino-1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
SMILESCc1nc(N2CCN(C(=O)CC(N)c3ccccc3)CC2)c2cnn(C)c2n1.Cl.Cl
InChIInChI=1S/C20H25N7O.2ClH/c1-14-23-19-16(13-22-25(19)2)20(24-14)27-10-8-26(9-11-27)18(28)12-17(21)15-6-4-3-5-7-15;;/h3-7,13,17H,8-12,21H2,1-2H3;2*1H
InChIKeyQUWMPRDSJDXQCI-UHFFFAOYSA-N
XLogP2.25
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.39
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120704533
1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(1-methylindol-3-yl)ethanone
CID 86949788
1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
CID 119886168
3-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
CID 120982781
1-[4-(6-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 42671817
1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-ethoxybutan-1-one
CID 56805694
3-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 24701184
[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-(5-phenyl-1,2-oxazol-3-yl)methanone
CID 86949776
1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenyl-2-(tetrazol-1-yl)propan-1-one
CID 86949782
3-amino-1-[4-(2-methylphenyl)piperazin-1-yl]-3-phenylpropan-1-one
CID 119952731
N'-(1-methyl-4-pyrrolidin-1-ylpyrazolo[5,4-d]pyrimidin-6-yl)-1-phenylethane-1,2-diamine
CID 155413689
1-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-phenoxyethanone
CID 16617347

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride?
The IUPAC name of 3-amino-1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride (CID 119953895) is 3-amino-1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride.
What is the SMILES notation for 3-amino-1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride?
The canonical SMILES for 3-amino-1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride is Cc1nc(N2CCN(C(=O)CC(N)c3ccccc3)CC2)c2cnn(C)c2n1.Cl.Cl.
What is the InChIKey of 3-amino-1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride?
The InChIKey is QUWMPRDSJDXQCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7O.2ClH/c1-14-23-19-16(13-22-25(19)2)20(24-14)27-10-8-26(9-11-27)18(28)12-17(21)15-6-4-3-5-7-15;;/h3-7,13,17H,8-12,21H2,1-2H3;2*1H.
What are the key properties of 3-amino-1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride?
3-amino-1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride has a molecular weight of 452.39 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride is sourced from PubChem (CID 119953895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).