(3S,4S)-1-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)-3-(hydroxymethyl)piperidin-4-ol;formic acid

C13H20N6O4 — CID 155972085

IUPAC(3S,4S)-1-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)-3-(hydroxymethyl)piperidin-4-ol;formic acid
SMILESCn1ncc2c(N)nc(N3CC[C@H](O)[C@H](CO)C3)nc21.O=CO
InChIInChI=1S/C12H18N6O2.CH2O2/c1-17-11-8(4-14-17)10(13)15-12(16-11)18-3-2-9(20)7(5-18)6-19;2-1-3/h4,7,9,19-20H,2-3,5-6H2,1H3,(H2,13,15,16);1H,(H,2,3)/t7-,9-;/m0./s1
InChIKeyLPZMZSCAGYKCJL-KUSKTZOESA-N
MW324.34 g/mol
LogP-1.17
Rot. Bonds2

About (3S,4S)-1-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)-3-(hydroxymethyl)piperidin-4-ol;formic acid

(3S,4S)-1-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)-3-(hydroxymethyl)piperidin-4-ol;formic acid (PubChem CID 155972085) has the molecular formula C13H20N6O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is (3S,4S)-1-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)-3-(hydroxymethyl)piperidin-4-ol;formic acid.

Molecular Properties

Compound Name(3S,4S)-1-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)-3-(hydroxymethyl)piperidin-4-ol;formic acid
PubChem CID155972085
Molecular FormulaC13H20N6O4
Molecular Weight324.34 g/mol
Exact Mass324.15
IUPAC Name(3S,4S)-1-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)-3-(hydroxymethyl)piperidin-4-ol;formic acid
SMILESCn1ncc2c(N)nc(N3CC[C@H](O)[C@H](CO)C3)nc21.O=CO
InChIInChI=1S/C12H18N6O2.CH2O2/c1-17-11-8(4-14-17)10(13)15-12(16-11)18-3-2-9(20)7(5-18)6-19;2-1-3/h4,7,9,19-20H,2-3,5-6H2,1H3,(H2,13,15,16);1H,(H,2,3)/t7-,9-;/m0./s1
InChIKeyLPZMZSCAGYKCJL-KUSKTZOESA-N
XLogP-1.17
TPSA150.62 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 5-1.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl]-3-methylpiperidin-4-ol
CID 114681779
[1-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl]piperidin-4-yl]methanol
CID 63220738
(3S,4R)-1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-(hydroxymethyl)piperidin-3-ol
CID 155912195
(3R,4R)-1-(5-chloropyrimidin-2-yl)-3-(hydroxymethyl)piperidin-4-ol
CID 134706116
6-[(4S,9aR)-4-phenyl-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazin-8-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 154823997
1-[4-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 136534570
[5-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)-2-(3-pyrazol-1-ylpropyl)-3,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-3a-yl]methanol
CID 138382881
6-[(1R,5S)-3-benzyl-3,6-diazabicyclo[3.2.2]nonan-6-yl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 134704668
(2R,6S)-2,6-dimethyl-4-[1-methyl-6-(3-methylpyrrolidin-1-yl)pyrazolo[5,4-d]pyrimidin-4-yl]morpholine
CID 166397967
ethyl (3R)-1-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)piperidine-3-carboxylate
CID 8548589
6-[[cyclopropylmethyl(methyl)amino]methyl]-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 63220714
methyl 1-[(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)methyl]pyrrolidine-2-carboxylate
CID 63220623

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)-3-(hydroxymethyl)piperidin-4-ol;formic acid?
The IUPAC name of (3S,4S)-1-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)-3-(hydroxymethyl)piperidin-4-ol;formic acid (CID 155972085) is (3S,4S)-1-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)-3-(hydroxymethyl)piperidin-4-ol;formic acid.
What is the SMILES notation for (3S,4S)-1-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)-3-(hydroxymethyl)piperidin-4-ol;formic acid?
The canonical SMILES for (3S,4S)-1-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)-3-(hydroxymethyl)piperidin-4-ol;formic acid is Cn1ncc2c(N)nc(N3CC[C@H](O)[C@H](CO)C3)nc21.O=CO.
What is the InChIKey of (3S,4S)-1-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)-3-(hydroxymethyl)piperidin-4-ol;formic acid?
The InChIKey is LPZMZSCAGYKCJL-KUSKTZOESA-N. The full InChI is InChI=1S/C12H18N6O2.CH2O2/c1-17-11-8(4-14-17)10(13)15-12(16-11)18-3-2-9(20)7(5-18)6-19;2-1-3/h4,7,9,19-20H,2-3,5-6H2,1H3,(H2,13,15,16);1H,(H,2,3)/t7-,9-;/m0./s1.
What are the key properties of (3S,4S)-1-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)-3-(hydroxymethyl)piperidin-4-ol;formic acid?
(3S,4S)-1-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)-3-(hydroxymethyl)piperidin-4-ol;formic acid has a molecular weight of 324.34 g/mol, XLogP of -1.17, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4-amino-1-methylpyrazolo[3,4-d]pyrimidin-6-yl)-3-(hydroxymethyl)piperidin-4-ol;formic acid is sourced from PubChem (CID 155972085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).