[1-[6-(methylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]azepan-2-yl]methanol

C13H20N6O — CID 116640694

IUPAC[1-[6-(methylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]azepan-2-yl]methanol
SMILESCNc1nc(N2CCCCCC2CO)c2cn[nH]c2n1
InChIInChI=1S/C13H20N6O/c1-14-13-16-11-10(7-15-18-11)12(17-13)19-6-4-2-3-5-9(19)8-20/h7,9,20H,2-6,8H2,1H3,(H2,14,15,16,17,18)
InChIKeyLSFZRUPDQISRGN-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.14
Rot. Bonds3

About [1-[6-(methylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]azepan-2-yl]methanol

[1-[6-(methylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]azepan-2-yl]methanol (PubChem CID 116640694) has the molecular formula C13H20N6O and a molecular weight of 276.34 g/mol. Its IUPAC name is [1-[6-(methylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]azepan-2-yl]methanol.

Molecular Properties

Compound Name[1-[6-(methylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]azepan-2-yl]methanol
PubChem CID116640694
Molecular FormulaC13H20N6O
Molecular Weight276.34 g/mol
Exact Mass276.17
IUPAC Name[1-[6-(methylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]azepan-2-yl]methanol
SMILESCNc1nc(N2CCCCCC2CO)c2cn[nH]c2n1
InChIInChI=1S/C13H20N6O/c1-14-13-16-11-10(7-15-18-11)12(17-13)19-6-4-2-3-5-9(19)8-20/h7,9,20H,2-6,8H2,1H3,(H2,14,15,16,17,18)
InChIKeyLSFZRUPDQISRGN-UHFFFAOYSA-N
XLogP1.14
TPSA89.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-[6-(methylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]azepan-2-yl]methanol?
The IUPAC name of [1-[6-(methylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]azepan-2-yl]methanol (CID 116640694) is [1-[6-(methylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]azepan-2-yl]methanol.
What is the SMILES notation for [1-[6-(methylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]azepan-2-yl]methanol?
The canonical SMILES for [1-[6-(methylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]azepan-2-yl]methanol is CNc1nc(N2CCCCCC2CO)c2cn[nH]c2n1.
What is the InChIKey of [1-[6-(methylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]azepan-2-yl]methanol?
The InChIKey is LSFZRUPDQISRGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N6O/c1-14-13-16-11-10(7-15-18-11)12(17-13)19-6-4-2-3-5-9(19)8-20/h7,9,20H,2-6,8H2,1H3,(H2,14,15,16,17,18).
What are the key properties of [1-[6-(methylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]azepan-2-yl]methanol?
[1-[6-(methylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]azepan-2-yl]methanol has a molecular weight of 276.34 g/mol, XLogP of 1.14, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[6-(methylamino)-1H-pyrazolo[5,4-d]pyrimidin-4-yl]azepan-2-yl]methanol is sourced from PubChem (CID 116640694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).