3-methoxy-4-(1,4-oxazepan-4-yl)pyrazolo[5,4-d]pyrimidin-1-id-6-amine;rhenium

C11H15N6O2Re- — CID 178104897

IUPAC3-methoxy-4-(1,4-oxazepan-4-yl)pyrazolo[5,4-d]pyrimidin-1-id-6-amine;rhenium
SMILESCOc1n[n-]c2nc(N)nc(N3CCCOCC3)c12.[Re]
InChIInChI=1S/C11H15N6O2.Re/c1-18-10-7-8(15-16-10)13-11(12)14-9(7)17-3-2-5-19-6-4-17;/h2-6H2,1H3,(H2-,12,13,14,15,16);/q-1;
InChIKeyJXEJBKAHFOZHMF-UHFFFAOYSA-N
MW449.49 g/mol
LogP-0.20
Rot. Bonds2

About 3-methoxy-4-(1,4-oxazepan-4-yl)pyrazolo[5,4-d]pyrimidin-1-id-6-amine;rhenium

3-methoxy-4-(1,4-oxazepan-4-yl)pyrazolo[5,4-d]pyrimidin-1-id-6-amine;rhenium (PubChem CID 178104897) has the molecular formula C11H15N6O2Re- and a molecular weight of 449.49 g/mol. Its IUPAC name is 3-methoxy-4-(1,4-oxazepan-4-yl)pyrazolo[5,4-d]pyrimidin-1-id-6-amine;rhenium.

Molecular Properties

Compound Name3-methoxy-4-(1,4-oxazepan-4-yl)pyrazolo[5,4-d]pyrimidin-1-id-6-amine;rhenium
PubChem CID178104897
Molecular FormulaC11H15N6O2Re-
Molecular Weight449.49 g/mol
Exact Mass450.08
IUPAC Name3-methoxy-4-(1,4-oxazepan-4-yl)pyrazolo[5,4-d]pyrimidin-1-id-6-amine;rhenium
SMILESCOc1n[n-]c2nc(N)nc(N3CCCOCC3)c12.[Re]
InChIInChI=1S/C11H15N6O2.Re/c1-18-10-7-8(15-16-10)13-11(12)14-9(7)17-3-2-5-19-6-4-17;/h2-6H2,1H3,(H2-,12,13,14,15,16);/q-1;
InChIKeyJXEJBKAHFOZHMF-UHFFFAOYSA-N
XLogP-0.20
TPSA100.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.49
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

10-(Difluoromethyl)-9-methyl-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine
CID 178104782
10-(Difluoromethyl)-6,9-dimethyl-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene
CID 178104824
10-(Difluoromethyl)-3,6,9-trimethyl-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraene
CID 178105259
9-Fluoro-12-oxa-2,3,5,7,9-pentazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-6-amine
CID 178104947
1-tert-butyl-3-methoxy-1H-pyrazolo[3,4-d]pyrimidin-4-ylamine
CID 59633537
3-Ethoxy-6-ethyl-1-methoxypyrazolo[3,4-d]pyrimidin-4-amine
CID 67144528
1-Ethoxy-6-ethyl-3-methoxypyrazolo[3,4-d]pyrimidin-4-amine
CID 67144529
3-Butoxy-1-tert-butylpyrazolo[3,4-d]pyrimidin-4-amine
CID 85853881
1-Tert-butyl-3-ethoxypyrazolo[3,4-d]pyrimidin-4-amine
CID 85853882
1-Cyclopropyl-3-ethoxypyrazolo[3,4-d]pyrimidin-4-amine
CID 137500773
3-Methoxy-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 139493674
3-Methoxy-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 163729731

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-4-(1,4-oxazepan-4-yl)pyrazolo[5,4-d]pyrimidin-1-id-6-amine;rhenium?
The IUPAC name of 3-methoxy-4-(1,4-oxazepan-4-yl)pyrazolo[5,4-d]pyrimidin-1-id-6-amine;rhenium (CID 178104897) is 3-methoxy-4-(1,4-oxazepan-4-yl)pyrazolo[5,4-d]pyrimidin-1-id-6-amine;rhenium.
What is the SMILES notation for 3-methoxy-4-(1,4-oxazepan-4-yl)pyrazolo[5,4-d]pyrimidin-1-id-6-amine;rhenium?
The canonical SMILES for 3-methoxy-4-(1,4-oxazepan-4-yl)pyrazolo[5,4-d]pyrimidin-1-id-6-amine;rhenium is COc1n[n-]c2nc(N)nc(N3CCCOCC3)c12.[Re].
What is the InChIKey of 3-methoxy-4-(1,4-oxazepan-4-yl)pyrazolo[5,4-d]pyrimidin-1-id-6-amine;rhenium?
The InChIKey is JXEJBKAHFOZHMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N6O2.Re/c1-18-10-7-8(15-16-10)13-11(12)14-9(7)17-3-2-5-19-6-4-17;/h2-6H2,1H3,(H2-,12,13,14,15,16);/q-1;.
What are the key properties of 3-methoxy-4-(1,4-oxazepan-4-yl)pyrazolo[5,4-d]pyrimidin-1-id-6-amine;rhenium?
3-methoxy-4-(1,4-oxazepan-4-yl)pyrazolo[5,4-d]pyrimidin-1-id-6-amine;rhenium has a molecular weight of 449.49 g/mol, XLogP of -0.20, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-4-(1,4-oxazepan-4-yl)pyrazolo[5,4-d]pyrimidin-1-id-6-amine;rhenium is sourced from PubChem (CID 178104897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).