4-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-6,7-dihydro-5H-1-benzofuran-4-ol

C15H17N5O2 — CID 138989085

IUPAC4-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-6,7-dihydro-5H-1-benzofuran-4-ol
SMILESCn1ncc2c(NCC3(O)CCCc4occc43)ncnc21
InChIInChI=1S/C15H17N5O2/c1-20-14-10(7-19-20)13(17-9-18-14)16-8-15(21)5-2-3-12-11(15)4-6-22-12/h4,6-7,9,21H,2-3,5,8H2,1H3,(H,16,17,18)
InChIKeyLYYQNHZWZGYHGR-UHFFFAOYSA-N
MW299.33 g/mol
LogP1.59
Rot. Bonds3

About 4-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-6,7-dihydro-5H-1-benzofuran-4-ol

4-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-6,7-dihydro-5H-1-benzofuran-4-ol (PubChem CID 138989085) has the molecular formula C15H17N5O2 and a molecular weight of 299.33 g/mol. Its IUPAC name is 4-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-6,7-dihydro-5H-1-benzofuran-4-ol.

Molecular Properties

Compound Name4-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-6,7-dihydro-5H-1-benzofuran-4-ol
PubChem CID138989085
Molecular FormulaC15H17N5O2
Molecular Weight299.33 g/mol
Exact Mass299.14
IUPAC Name4-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-6,7-dihydro-5H-1-benzofuran-4-ol
SMILESCn1ncc2c(NCC3(O)CCCc4occc43)ncnc21
InChIInChI=1S/C15H17N5O2/c1-20-14-10(7-19-20)13(17-9-18-14)16-8-15(21)5-2-3-12-11(15)4-6-22-12/h4,6-7,9,21H,2-3,5,8H2,1H3,(H,16,17,18)
InChIKeyLYYQNHZWZGYHGR-UHFFFAOYSA-N
XLogP1.59
TPSA89.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 51.59
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]-6,7-dihydro-5H-1-benzofuran-4-ol?
The IUPAC name of 4-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-6,7-dihydro-5H-1-benzofuran-4-ol (CID 138989085) is 4-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-6,7-dihydro-5H-1-benzofuran-4-ol.
What is the SMILES notation for 4-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-6,7-dihydro-5H-1-benzofuran-4-ol?
The canonical SMILES for 4-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-6,7-dihydro-5H-1-benzofuran-4-ol is Cn1ncc2c(NCC3(O)CCCc4occc43)ncnc21.
What is the InChIKey of 4-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-6,7-dihydro-5H-1-benzofuran-4-ol?
The InChIKey is LYYQNHZWZGYHGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N5O2/c1-20-14-10(7-19-20)13(17-9-18-14)16-8-15(21)5-2-3-12-11(15)4-6-22-12/h4,6-7,9,21H,2-3,5,8H2,1H3,(H,16,17,18).
What are the key properties of 4-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-6,7-dihydro-5H-1-benzofuran-4-ol?
4-[[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]-6,7-dihydro-5H-1-benzofuran-4-ol has a molecular weight of 299.33 g/mol, XLogP of 1.59, 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]-6,7-dihydro-5H-1-benzofuran-4-ol is sourced from PubChem (CID 138989085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).