4-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]oxan-4-ol

C12H17N5O2 — CID 78929377

IUPAC4-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]oxan-4-ol
SMILESCn1ncc2c(NCC3(O)CCOCC3)ncnc21
InChIInChI=1S/C12H17N5O2/c1-17-11-9(6-16-17)10(14-8-15-11)13-7-12(18)2-4-19-5-3-12/h6,8,18H,2-5,7H2,1H3,(H,13,14,15)
InChIKeyQXQAVAHEZPHCKW-UHFFFAOYSA-N
MW263.30 g/mol
LogP0.32
Rot. Bonds3

About 4-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]oxan-4-ol

4-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]oxan-4-ol (PubChem CID 78929377) has the molecular formula C12H17N5O2 and a molecular weight of 263.30 g/mol. Its IUPAC name is 4-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]oxan-4-ol.

Molecular Properties

Compound Name4-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]oxan-4-ol
PubChem CID78929377
Molecular FormulaC12H17N5O2
Molecular Weight263.30 g/mol
Exact Mass263.14
IUPAC Name4-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]oxan-4-ol
SMILESCn1ncc2c(NCC3(O)CCOCC3)ncnc21
InChIInChI=1S/C12H17N5O2/c1-17-11-9(6-16-17)10(14-8-15-11)13-7-12(18)2-4-19-5-3-12/h6,8,18H,2-5,7H2,1H3,(H,13,14,15)
InChIKeyQXQAVAHEZPHCKW-UHFFFAOYSA-N
XLogP0.32
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]oxan-4-ol?
The IUPAC name of 4-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]oxan-4-ol (CID 78929377) is 4-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]oxan-4-ol.
What is the SMILES notation for 4-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]oxan-4-ol?
The canonical SMILES for 4-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]oxan-4-ol is Cn1ncc2c(NCC3(O)CCOCC3)ncnc21.
What is the InChIKey of 4-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]oxan-4-ol?
The InChIKey is QXQAVAHEZPHCKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O2/c1-17-11-9(6-16-17)10(14-8-15-11)13-7-12(18)2-4-19-5-3-12/h6,8,18H,2-5,7H2,1H3,(H,13,14,15).
What are the key properties of 4-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]oxan-4-ol?
4-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]oxan-4-ol has a molecular weight of 263.30 g/mol, XLogP of 0.32, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]oxan-4-ol is sourced from PubChem (CID 78929377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).