1-[(2,6-difluoro-4-nitrophenyl)methyl]-4-methylpyrazolo[3,4-d]pyrimidin-6-amine;ethane

C15H16F2N6O2 — CID 156742416

IUPAC1-[(2,6-difluoro-4-nitrophenyl)methyl]-4-methylpyrazolo[3,4-d]pyrimidin-6-amine;ethane
SMILESCC.Cc1nc(N)nc2c1cnn2Cc1c(F)cc([N+](=O)[O-])cc1F
InChIInChI=1S/C13H10F2N6O2.C2H6/c1-6-8-4-17-20(12(8)19-13(16)18-6)5-9-10(14)2-7(21(22)23)3-11(9)15;1-2/h2-4H,5H2,1H3,(H2,16,18,19);1-2H3
InChIKeyJQNZBBHQUYJWKQ-UHFFFAOYSA-N
MW350.33 g/mol
LogP2.98
Rot. Bonds3

About 1-[(2,6-difluoro-4-nitrophenyl)methyl]-4-methylpyrazolo[3,4-d]pyrimidin-6-amine;ethane

1-[(2,6-difluoro-4-nitrophenyl)methyl]-4-methylpyrazolo[3,4-d]pyrimidin-6-amine;ethane (PubChem CID 156742416) has the molecular formula C15H16F2N6O2 and a molecular weight of 350.33 g/mol. Its IUPAC name is 1-[(2,6-difluoro-4-nitrophenyl)methyl]-4-methylpyrazolo[3,4-d]pyrimidin-6-amine;ethane.

Molecular Properties

Compound Name1-[(2,6-difluoro-4-nitrophenyl)methyl]-4-methylpyrazolo[3,4-d]pyrimidin-6-amine;ethane
PubChem CID156742416
Molecular FormulaC15H16F2N6O2
Molecular Weight350.33 g/mol
Exact Mass350.13
IUPAC Name1-[(2,6-difluoro-4-nitrophenyl)methyl]-4-methylpyrazolo[3,4-d]pyrimidin-6-amine;ethane
SMILESCC.Cc1nc(N)nc2c1cnn2Cc1c(F)cc([N+](=O)[O-])cc1F
InChIInChI=1S/C13H10F2N6O2.C2H6/c1-6-8-4-17-20(12(8)19-13(16)18-6)5-9-10(14)2-7(21(22)23)3-11(9)15;1-2/h2-4H,5H2,1H3,(H2,16,18,19);1-2H3
InChIKeyJQNZBBHQUYJWKQ-UHFFFAOYSA-N
XLogP2.98
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(2,6-difluoro-4-nitrophenyl)methyl]-4-methylpyrazolo[3,4-d]pyrimidin-6-amine;ethane?
The IUPAC name of 1-[(2,6-difluoro-4-nitrophenyl)methyl]-4-methylpyrazolo[3,4-d]pyrimidin-6-amine;ethane (CID 156742416) is 1-[(2,6-difluoro-4-nitrophenyl)methyl]-4-methylpyrazolo[3,4-d]pyrimidin-6-amine;ethane.
What is the SMILES notation for 1-[(2,6-difluoro-4-nitrophenyl)methyl]-4-methylpyrazolo[3,4-d]pyrimidin-6-amine;ethane?
The canonical SMILES for 1-[(2,6-difluoro-4-nitrophenyl)methyl]-4-methylpyrazolo[3,4-d]pyrimidin-6-amine;ethane is CC.Cc1nc(N)nc2c1cnn2Cc1c(F)cc([N+](=O)[O-])cc1F.
What is the InChIKey of 1-[(2,6-difluoro-4-nitrophenyl)methyl]-4-methylpyrazolo[3,4-d]pyrimidin-6-amine;ethane?
The InChIKey is JQNZBBHQUYJWKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N6O2.C2H6/c1-6-8-4-17-20(12(8)19-13(16)18-6)5-9-10(14)2-7(21(22)23)3-11(9)15;1-2/h2-4H,5H2,1H3,(H2,16,18,19);1-2H3.
What are the key properties of 1-[(2,6-difluoro-4-nitrophenyl)methyl]-4-methylpyrazolo[3,4-d]pyrimidin-6-amine;ethane?
1-[(2,6-difluoro-4-nitrophenyl)methyl]-4-methylpyrazolo[3,4-d]pyrimidin-6-amine;ethane has a molecular weight of 350.33 g/mol, XLogP of 2.98, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,6-difluoro-4-nitrophenyl)methyl]-4-methylpyrazolo[3,4-d]pyrimidin-6-amine;ethane is sourced from PubChem (CID 156742416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).