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

C22H20N8O — CID 135242275

IUPAC3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
SMILESCC(C)(O)c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)nn2)n1
InChIInChI=1S/C22H20N8O/c1-22(2,31)20-8-4-7-16(25-20)12-30-13-19(28-29-30)18-10-17(26-21(24)27-18)15-6-3-5-14(9-15)11-23/h3-10,13,31H,12H2,1-2H3,(H2,24,26,27)
InChIKeyWCBNWZZYNBKADN-UHFFFAOYSA-N
MW412.46 g/mol
LogP2.53
Rot. Bonds5

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

3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile (PubChem CID 135242275) has the molecular formula C22H20N8O and a molecular weight of 412.46 g/mol. Its IUPAC name is 3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
PubChem CID135242275
Molecular FormulaC22H20N8O
Molecular Weight412.46 g/mol
Exact Mass412.18
IUPAC Name3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
SMILESCC(C)(O)c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)nn2)n1
InChIInChI=1S/C22H20N8O/c1-22(2,31)20-8-4-7-16(25-20)12-30-13-19(28-29-30)18-10-17(26-21(24)27-18)15-6-3-5-14(9-15)11-23/h3-10,13,31H,12H2,1-2H3,(H2,24,26,27)
InChIKeyWCBNWZZYNBKADN-UHFFFAOYSA-N
XLogP2.53
TPSA139.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.46
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-ethylpentanoic acid
CID 135255914
3-[2-amino-6-[1-[[6-(3-methylbutan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135272752
methyl 6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate
CID 135255894
N-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]methanesulfinamide
CID 142404236
2-[6-[[4-[2-amino-6-(5-methylfuran-2-yl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propan-2-ol
CID 172812826
3-[6-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-2-(cyclopropylamino)pyrimidin-4-yl]benzonitrile
CID 135272942
3-[2-amino-6-[1-[[6-[cyclopropyl(methoxy)methyl]-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135255994
3-[2-amino-6-[1-[(2-aminophenyl)methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135256363
2-[4-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]piperidin-1-yl]acetic acid
CID 135255935
3-[2-amino-6-[1-[[6-(cyclopentylmethoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135260610
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 2-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-4-carboxylate
CID 135241406

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile (CID 135242275) is 3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile is CC(C)(O)c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)nn2)n1.
What is the InChIKey of 3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile?
The InChIKey is WCBNWZZYNBKADN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N8O/c1-22(2,31)20-8-4-7-16(25-20)12-30-13-19(28-29-30)18-10-17(26-21(24)27-18)15-6-3-5-14(9-15)11-23/h3-10,13,31H,12H2,1-2H3,(H2,24,26,27).
What are the key properties of 3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile?
3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile has a molecular weight of 412.46 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-6-[1-[[6-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 135242275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).