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

C20H33Cl2N7O — CID 119886168

IUPAC1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
SMILESCc1nc(N2CCN(C(=O)CC(C)C3CCNCC3)CC2)c2cnn(C)c2n1.Cl.Cl
InChIInChI=1S/C20H31N7O.2ClH/c1-14(16-4-6-21-7-5-16)12-18(28)26-8-10-27(11-9-26)20-17-13-22-25(3)19(17)23-15(2)24-20;;/h13-14,16,21H,4-12H2,1-3H3;2*1H
InChIKeyZGKOJLUDLTVQQV-UHFFFAOYSA-N
MW458.44 g/mol
LogP2.19
Rot. Bonds4

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

1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride (PubChem CID 119886168) has the molecular formula C20H33Cl2N7O and a molecular weight of 458.44 g/mol. Its IUPAC name is 1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride.

Molecular Properties

Compound Name1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
PubChem CID119886168
Molecular FormulaC20H33Cl2N7O
Molecular Weight458.44 g/mol
Exact Mass457.21
IUPAC Name1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
SMILESCc1nc(N2CCN(C(=O)CC(C)C3CCNCC3)CC2)c2cnn(C)c2n1.Cl.Cl
InChIInChI=1S/C20H31N7O.2ClH/c1-14(16-4-6-21-7-5-16)12-18(28)26-8-10-27(11-9-26)20-17-13-22-25(3)19(17)23-15(2)24-20;;/h13-14,16,21H,4-12H2,1-3H3;2*1H
InChIKeyZGKOJLUDLTVQQV-UHFFFAOYSA-N
XLogP2.19
TPSA79.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(methylamino)ethanone;hydrochloride
CID 120704533
3-amino-1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119953895
1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-4-ethoxybutan-1-one
CID 56805694
3-piperidin-4-yl-1-(4-pyrazin-2-ylpiperazin-1-yl)butan-1-one;dihydrochloride
CID 119854129
1,6-dimethyl-4-(4-propan-2-ylpiperazin-1-yl)pyrazolo[5,4-d]pyrimidine
CID 47292699
1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-2-(1-methylindol-3-yl)ethanone
CID 86949788
3-piperidin-4-yl-1-pyrrolidin-1-ylbutan-1-one;hydrochloride
CID 119669978
1-[4-(4-chlorophenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119843578
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one
CID 119828414
1-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
CID 119829102
1,6-dimethyl-4-piperidin-4-ylpyrazolo[3,4-d]pyrimidine
CID 96599519

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride?
The IUPAC name of 1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride (CID 119886168) is 1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride.
What is the SMILES notation for 1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride?
The canonical SMILES for 1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride is Cc1nc(N2CCN(C(=O)CC(C)C3CCNCC3)CC2)c2cnn(C)c2n1.Cl.Cl.
What is the InChIKey of 1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride?
The InChIKey is ZGKOJLUDLTVQQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O.2ClH/c1-14(16-4-6-21-7-5-16)12-18(28)26-8-10-27(11-9-26)20-17-13-22-25(3)19(17)23-15(2)24-20;;/h13-14,16,21H,4-12H2,1-3H3;2*1H.
What are the key properties of 1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride?
1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride has a molecular weight of 458.44 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1,6-dimethylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride is sourced from PubChem (CID 119886168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).