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

C22H20N8O — CID 167059482

IUPAC3-[2-amino-6-[2-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
SMILESCOC(C)c1cccc(Cn2ncc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)n2)n1
InChIInChI=1S/C22H20N8O/c1-14(31-2)18-8-4-7-17(26-18)13-30-25-12-21(29-30)20-10-19(27-22(24)28-20)16-6-3-5-15(9-16)11-23/h3-10,12,14H,13H2,1-2H3,(H2,24,27,28)
InChIKeyQIHZBBXQHLMNAK-UHFFFAOYSA-N
MW412.46 g/mol
LogP3.01
Rot. Bonds6

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

3-[2-amino-6-[2-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile (PubChem CID 167059482) has the molecular formula C22H20N8O and a molecular weight of 412.46 g/mol. Its IUPAC name is 3-[2-amino-6-[2-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-amino-6-[2-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
PubChem CID167059482
Molecular FormulaC22H20N8O
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name3-[2-amino-6-[2-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
SMILESCOC(C)c1cccc(Cn2ncc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)n2)n1
InChIInChI=1S/C22H20N8O/c1-14(31-2)18-8-4-7-17(26-18)13-30-25-12-21(29-30)20-10-19(27-22(24)28-20)16-6-3-5-15(9-16)11-23/h3-10,12,14H,13H2,1-2H3,(H2,24,27,28)
InChIKeyQIHZBBXQHLMNAK-UHFFFAOYSA-N
XLogP3.01
TPSA128.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-[2-amino-6-[1-[[6-(3-methylbutan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135272752
3-[2-amino-6-[1-[[6-[cyclopropyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135255994
3-[2-[[(1R,2R)-2-hydroxycyclopentyl]amino]-6-[1-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135256108
3-[6-[1-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-(2-phenoxyethylamino)pyrimidin-4-yl]benzonitrile
CID 135241539
3-[2-amino-6-[1-[[6-[(1S)-1-piperidin-1-ylethyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile;carbon dioxide
CID 159775376
methyl 6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate
CID 135255894
3-[2-amino-6-[1-[[6-[(1R)-1-methoxyethyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]-2-fluorobenzonitrile
CID 135256155
N-[6-(3-cyanophenyl)-4-[1-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-pyridinyl]-2-phenoxyacetamide
CID 135242056
2-[1-[6-[[4-[2-amino-6-(3-ethynylphenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]ethoxy]acetic acid
CID 164986447
(2R)-6-amino-2-[(2R)-2-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propyl]hexanoic acid
CID 166667530
4-[1-[[6-[cyclopropyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]-6-(3-ethynylphenyl)pyrimidin-2-amine
CID 164986448
3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135242275

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-6-[2-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-[2-amino-6-[2-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile (CID 167059482) is 3-[2-amino-6-[2-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-amino-6-[2-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-[2-amino-6-[2-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile is COC(C)c1cccc(Cn2ncc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)n2)n1.
What is the InChIKey of 3-[2-amino-6-[2-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile?
The InChIKey is QIHZBBXQHLMNAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8O/c1-14(31-2)18-8-4-7-17(26-18)13-30-25-12-21(29-30)20-10-19(27-22(24)28-20)16-6-3-5-15(9-16)11-23/h3-10,12,14H,13H2,1-2H3,(H2,24,27,28).
What are the key properties of 3-[2-amino-6-[2-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile?
3-[2-amino-6-[2-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile has a molecular weight of 412.46 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-6-[2-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 167059482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).