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

C18H30Cl2N8O — CID 120982781

IUPAC3-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
SMILESCc1nc(N2CCN(CCC(=O)N3CCNCC3)CC2)c2cnn(C)c2n1.Cl.Cl
InChIInChI=1S/C18H28N8O.2ClH/c1-14-21-17-15(13-20-23(17)2)18(22-14)26-11-9-24(10-12-26)6-3-16(27)25-7-4-19-5-8-25;;/h13,19H,3-12H2,1-2H3;2*1H
InChIKeyNCQIWRSLYJOGJQ-UHFFFAOYSA-N
MW445.40 g/mol
LogP0.46
Rot. Bonds4

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

3-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride (PubChem CID 120982781) has the molecular formula C18H30Cl2N8O and a molecular weight of 445.40 g/mol. Its IUPAC name is 3-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
PubChem CID120982781
Molecular FormulaC18H30Cl2N8O
Molecular Weight445.40 g/mol
Exact Mass444.19
IUPAC Name3-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride
SMILESCc1nc(N2CCN(CCC(=O)N3CCNCC3)CC2)c2cnn(C)c2n1.Cl.Cl
InChIInChI=1S/C18H28N8O.2ClH/c1-14-21-17-15(13-20-23(17)2)18(22-14)26-11-9-24(10-12-26)6-3-16(27)25-7-4-19-5-8-25;;/h13,19H,3-12H2,1-2H3;2*1H
InChIKeyNCQIWRSLYJOGJQ-UHFFFAOYSA-N
XLogP0.46
TPSA82.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.40
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
CID 119886168
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]-4-ethoxybutan-1-one
CID 56805694
4-(4-ethylpiperazin-1-yl)-1,6-dimethylpyrazolo[5,4-d]pyrimidine
CID 47292239
3-amino-1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119953895
3-[4-(1-methylpyrazol-4-yl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one
CID 120982806
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-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]propan-1-one
CID 86951128
1,6-dimethyl-4-(4-propan-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 47292699
3-[4-(6-cyclopentyl-1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]propanamide
CID 56899488
2-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 86895440
(4-tert-butyl-1,3-thiazol-5-yl)-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 126784488

Frequently Asked Questions

What is the IUPAC name of 3-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride?
The IUPAC name of 3-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride (CID 120982781) is 3-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride.
What is the SMILES notation for 3-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride?
The canonical SMILES for 3-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride is Cc1nc(N2CCN(CCC(=O)N3CCNCC3)CC2)c2cnn(C)c2n1.Cl.Cl.
What is the InChIKey of 3-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride?
The InChIKey is NCQIWRSLYJOGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N8O.2ClH/c1-14-21-17-15(13-20-23(17)2)18(22-14)26-11-9-24(10-12-26)6-3-16(27)25-7-4-19-5-8-25;;/h13,19H,3-12H2,1-2H3;2*1H.
What are the key properties of 3-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride?
3-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride has a molecular weight of 445.40 g/mol, XLogP of 0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-1-piperazin-1-ylpropan-1-one;dihydrochloride is sourced from PubChem (CID 120982781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).