3-[2-amino-6-[1-[[6-(dimethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile

C22H19FN8O2 — CID 135277798

IUPAC3-[2-amino-6-[1-[[6-(dimethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCOC(OC)c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4F)nc(N)n3)nn2)n1
InChIInChI=1S/C22H19FN8O2/c1-32-21(33-2)16-8-4-6-14(26-16)11-31-12-19(29-30-31)18-9-17(27-22(25)28-18)15-7-3-5-13(10-24)20(15)23/h3-9,12,21H,11H2,1-2H3,(H2,25,27,28)
InChIKeyZFBXZNXQNGIABH-UHFFFAOYSA-N
MW446.45 g/mol
LogP2.73
Rot. Bonds7

About 3-[2-amino-6-[1-[[6-(dimethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile

3-[2-amino-6-[1-[[6-(dimethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile (PubChem CID 135277798) has the molecular formula C22H19FN8O2 and a molecular weight of 446.45 g/mol. Its IUPAC name is 3-[2-amino-6-[1-[[6-(dimethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name3-[2-amino-6-[1-[[6-(dimethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile
PubChem CID135277798
Molecular FormulaC22H19FN8O2
Molecular Weight446.45 g/mol
Exact Mass446.16
IUPAC Name3-[2-amino-6-[1-[[6-(dimethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile
SMILESCOC(OC)c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4F)nc(N)n3)nn2)n1
InChIInChI=1S/C22H19FN8O2/c1-32-21(33-2)16-8-4-6-14(26-16)11-31-12-19(29-30-31)18-9-17(27-22(25)28-18)15-7-3-5-13(10-24)20(15)23/h3-9,12,21H,11H2,1-2H3,(H2,25,27,28)
InChIKeyZFBXZNXQNGIABH-UHFFFAOYSA-N
XLogP2.73
TPSA137.65 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.45
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-6-[1-[[6-(dimethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile?
The IUPAC name of 3-[2-amino-6-[1-[[6-(dimethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile (CID 135277798) is 3-[2-amino-6-[1-[[6-(dimethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 3-[2-amino-6-[1-[[6-(dimethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile?
The canonical SMILES for 3-[2-amino-6-[1-[[6-(dimethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile is COC(OC)c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4F)nc(N)n3)nn2)n1.
What is the InChIKey of 3-[2-amino-6-[1-[[6-(dimethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile?
The InChIKey is ZFBXZNXQNGIABH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN8O2/c1-32-21(33-2)16-8-4-6-14(26-16)11-31-12-19(29-30-31)18-9-17(27-22(25)28-18)15-7-3-5-13(10-24)20(15)23/h3-9,12,21H,11H2,1-2H3,(H2,25,27,28).
What are the key properties of 3-[2-amino-6-[1-[[6-(dimethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile?
3-[2-amino-6-[1-[[6-(dimethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile has a molecular weight of 446.45 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-6-[1-[[6-(dimethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 135277798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).