3-methyl-1-(1,4-oxazepan-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C11H16N6O — CID 71231516

IUPAC3-methyl-1-(1,4-oxazepan-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1nn(C2CNCCOC2)c2ncnc(N)c12
InChIInChI=1S/C11H16N6O/c1-7-9-10(12)14-6-15-11(9)17(16-7)8-4-13-2-3-18-5-8/h6,8,13H,2-5H2,1H3,(H2,12,14,15)
InChIKeyCOBPMMZVDLMXKS-UHFFFAOYSA-N
MW248.29 g/mol
LogP-0.12
Rot. Bonds1

About 3-methyl-1-(1,4-oxazepan-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine

3-methyl-1-(1,4-oxazepan-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 71231516) has the molecular formula C11H16N6O and a molecular weight of 248.29 g/mol. Its IUPAC name is 3-methyl-1-(1,4-oxazepan-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-methyl-1-(1,4-oxazepan-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID71231516
Molecular FormulaC11H16N6O
Molecular Weight248.29 g/mol
Exact Mass248.14
IUPAC Name3-methyl-1-(1,4-oxazepan-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCc1nn(C2CNCCOC2)c2ncnc(N)c12
InChIInChI=1S/C11H16N6O/c1-7-9-10(12)14-6-15-11(9)17(16-7)8-4-13-2-3-18-5-8/h6,8,13H,2-5H2,1H3,(H2,12,14,15)
InChIKeyCOBPMMZVDLMXKS-UHFFFAOYSA-N
XLogP-0.12
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.29
LogP ≤ 5-0.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(1,4-oxazepan-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-methyl-1-(1,4-oxazepan-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 71231516) is 3-methyl-1-(1,4-oxazepan-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-methyl-1-(1,4-oxazepan-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-methyl-1-(1,4-oxazepan-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine is Cc1nn(C2CNCCOC2)c2ncnc(N)c12.
What is the InChIKey of 3-methyl-1-(1,4-oxazepan-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is COBPMMZVDLMXKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N6O/c1-7-9-10(12)14-6-15-11(9)17(16-7)8-4-13-2-3-18-5-8/h6,8,13H,2-5H2,1H3,(H2,12,14,15).
What are the key properties of 3-methyl-1-(1,4-oxazepan-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
3-methyl-1-(1,4-oxazepan-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 248.29 g/mol, XLogP of -0.12, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(1,4-oxazepan-6-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 71231516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).