6-(piperidin-1-ium-3-ylmethylsulfanyl)-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one

C11H16N5OS+ — CID 140917629

IUPAC6-(piperidin-1-ium-3-ylmethylsulfanyl)-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCC2CCC[NH2+]C2)nc2[nH]ncc12
InChIInChI=1S/C11H15N5OS/c17-10-8-5-13-16-9(8)14-11(15-10)18-6-7-2-1-3-12-4-7/h5,7,12H,1-4,6H2,(H2,13,14,15,16,17)/p+1
InChIKeyBQAZZCOJPWGCDV-UHFFFAOYSA-O
MW266.35 g/mol
LogP-0.29
Rot. Bonds3

About 6-(piperidin-1-ium-3-ylmethylsulfanyl)-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one

6-(piperidin-1-ium-3-ylmethylsulfanyl)-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one (PubChem CID 140917629) has the molecular formula C11H16N5OS+ and a molecular weight of 266.35 g/mol. Its IUPAC name is 6-(piperidin-1-ium-3-ylmethylsulfanyl)-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-(piperidin-1-ium-3-ylmethylsulfanyl)-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
PubChem CID140917629
Molecular FormulaC11H16N5OS+
Molecular Weight266.35 g/mol
Exact Mass266.11
IUPAC Name6-(piperidin-1-ium-3-ylmethylsulfanyl)-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
SMILESO=c1[nH]c(SCC2CCC[NH2+]C2)nc2[nH]ncc12
InChIInChI=1S/C11H15N5OS/c17-10-8-5-13-16-9(8)14-11(15-10)18-6-7-2-1-3-12-4-7/h5,7,12H,1-4,6H2,(H2,13,14,15,16,17)/p+1
InChIKeyBQAZZCOJPWGCDV-UHFFFAOYSA-O
XLogP-0.29
TPSA91.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.35
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

6-(3-hydroxypropylsulfanyl)-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 136833692
6-methylsulfanyl-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 135483440
N,N-diethyl-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135472826
6-[(2-methylphenyl)methylsulfanyl]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 135472828
6-(3-chloro-2-phenylsulfanylpropyl)sulfanyl-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 137211377
N-(3,4-dichlorophenyl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135831530
(2S)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanoic acid
CID 136739094
N-(5-methyl-1,2-oxazol-3-yl)-2-[(4-oxo-1,5-dihydropyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]acetamide
CID 135831501
6-(dimethylamino)-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 135403384
6-pyrrolidin-1-yl-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 166197479
6-[[2-cyclohexyl-2-(dimethylamino)ethyl]amino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 137272101
6-[(1-methylsulfanylcyclopropyl)methylamino]-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one
CID 137262912

Frequently Asked Questions

What is the IUPAC name of 6-(piperidin-1-ium-3-ylmethylsulfanyl)-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The IUPAC name of 6-(piperidin-1-ium-3-ylmethylsulfanyl)-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one (CID 140917629) is 6-(piperidin-1-ium-3-ylmethylsulfanyl)-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 6-(piperidin-1-ium-3-ylmethylsulfanyl)-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The canonical SMILES for 6-(piperidin-1-ium-3-ylmethylsulfanyl)-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one is O=c1[nH]c(SCC2CCC[NH2+]C2)nc2[nH]ncc12.
What is the InChIKey of 6-(piperidin-1-ium-3-ylmethylsulfanyl)-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one?
The InChIKey is BQAZZCOJPWGCDV-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H15N5OS/c17-10-8-5-13-16-9(8)14-11(15-10)18-6-7-2-1-3-12-4-7/h5,7,12H,1-4,6H2,(H2,13,14,15,16,17)/p+1.
What are the key properties of 6-(piperidin-1-ium-3-ylmethylsulfanyl)-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one?
6-(piperidin-1-ium-3-ylmethylsulfanyl)-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one has a molecular weight of 266.35 g/mol, XLogP of -0.29, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(piperidin-1-ium-3-ylmethylsulfanyl)-1,5-dihydropyrazolo[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 140917629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).