[4-[3-amino-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-2-yl]phenyl]-methoxy-oxoazanium

C14H9F6N6O2+ — CID 123376684

IUPAC[4-[3-amino-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-2-yl]phenyl]-methoxy-oxoazanium
SMILESCO[N+](=O)c1ccc(-n2nc3nc(C(F)(F)F)nc(C(F)(F)F)c3c2N)cc1
InChIInChI=1S/C14H9F6N6O2/c1-28-26(27)7-4-2-6(3-5-7)25-10(21)8-9(13(15,16)17)22-12(14(18,19)20)23-11(8)24-25/h2-5H,21H2,1H3/q+1
InChIKeyAXTAWMPTLDFSEH-UHFFFAOYSA-N
MW407.25 g/mol
LogP3.41
Rot. Bonds3

About [4-[3-amino-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-2-yl]phenyl]-methoxy-oxoazanium

[4-[3-amino-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-2-yl]phenyl]-methoxy-oxoazanium (PubChem CID 123376684) has the molecular formula C14H9F6N6O2+ and a molecular weight of 407.25 g/mol. Its IUPAC name is [4-[3-amino-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-2-yl]phenyl]-methoxy-oxoazanium.

Molecular Properties

Compound Name[4-[3-amino-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-2-yl]phenyl]-methoxy-oxoazanium
PubChem CID123376684
Molecular FormulaC14H9F6N6O2+
Molecular Weight407.25 g/mol
Exact Mass407.07
IUPAC Name[4-[3-amino-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-2-yl]phenyl]-methoxy-oxoazanium
SMILESCO[N+](=O)c1ccc(-n2nc3nc(C(F)(F)F)nc(C(F)(F)F)c3c2N)cc1
InChIInChI=1S/C14H9F6N6O2/c1-28-26(27)7-4-2-6(3-5-7)25-10(21)8-9(13(15,16)17)22-12(14(18,19)20)23-11(8)24-25/h2-5H,21H2,1H3/q+1
InChIKeyAXTAWMPTLDFSEH-UHFFFAOYSA-N
XLogP3.41
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.25
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-amino-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-2-yl]phenyl]-methoxy-oxoazanium?
The IUPAC name of [4-[3-amino-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-2-yl]phenyl]-methoxy-oxoazanium (CID 123376684) is [4-[3-amino-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-2-yl]phenyl]-methoxy-oxoazanium.
What is the SMILES notation for [4-[3-amino-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-2-yl]phenyl]-methoxy-oxoazanium?
The canonical SMILES for [4-[3-amino-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-2-yl]phenyl]-methoxy-oxoazanium is CO[N+](=O)c1ccc(-n2nc3nc(C(F)(F)F)nc(C(F)(F)F)c3c2N)cc1.
What is the InChIKey of [4-[3-amino-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-2-yl]phenyl]-methoxy-oxoazanium?
The InChIKey is AXTAWMPTLDFSEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9F6N6O2/c1-28-26(27)7-4-2-6(3-5-7)25-10(21)8-9(13(15,16)17)22-12(14(18,19)20)23-11(8)24-25/h2-5H,21H2,1H3/q+1.
What are the key properties of [4-[3-amino-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-2-yl]phenyl]-methoxy-oxoazanium?
[4-[3-amino-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-2-yl]phenyl]-methoxy-oxoazanium has a molecular weight of 407.25 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-amino-4,6-bis(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-2-yl]phenyl]-methoxy-oxoazanium is sourced from PubChem (CID 123376684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).