3-[[4-(3-cyanophenyl)-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid

C23H20N8O2 — CID 135272912

IUPAC3-[[4-(3-cyanophenyl)-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid
SMILESCc1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(NCCC(=O)O)n3)nn2)n1
InChIInChI=1S/C23H20N8O2/c1-15-4-2-7-18(26-15)13-31-14-21(29-30-31)20-11-19(17-6-3-5-16(10-17)12-24)27-23(28-20)25-9-8-22(32)33/h2-7,10-11,14H,8-9,13H2,1H3,(H,32,33)(H,25,27,28)
InChIKeyZBJSCRQHPMJDOS-UHFFFAOYSA-N
MW440.47 g/mol
LogP2.91
Rot. Bonds8

About 3-[[4-(3-cyanophenyl)-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid

3-[[4-(3-cyanophenyl)-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid (PubChem CID 135272912) has the molecular formula C23H20N8O2 and a molecular weight of 440.47 g/mol. Its IUPAC name is 3-[[4-(3-cyanophenyl)-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(3-cyanophenyl)-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid
PubChem CID135272912
Molecular FormulaC23H20N8O2
Molecular Weight440.47 g/mol
Exact Mass440.17
IUPAC Name3-[[4-(3-cyanophenyl)-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid
SMILESCc1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(NCCC(=O)O)n3)nn2)n1
InChIInChI=1S/C23H20N8O2/c1-15-4-2-7-18(26-15)13-31-14-21(29-30-31)20-11-19(17-6-3-5-16(10-17)12-24)27-23(28-20)25-9-8-22(32)33/h2-7,10-11,14H,8-9,13H2,1H3,(H,32,33)(H,25,27,28)
InChIKeyZBJSCRQHPMJDOS-UHFFFAOYSA-N
XLogP2.91
TPSA142.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.47
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-[6-[1-[[6-(1-methoxyethyl)-2-pyridinyl]methyl]triazol-4-yl]-2-(2-phenoxyethylamino)pyrimidin-4-yl]benzonitrile
CID 135241539
3-[6-[[4-[6-(3-cyanophenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]propanoic acid
CID 135256120
(2S)-2-[[4-(3-cyanophenyl)-6-[1-[[6-(trifluoromethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid
CID 135256110
2-methylpropyl 2-[[4-(3-cyanophenyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-yl]amino]acetate
CID 135277840
methyl 6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carboxylate
CID 135255894
3-[6-[1-[(6-tert-butyl-2-pyridinyl)methyl]triazol-4-yl]-2-(cyclopropylamino)pyrimidin-4-yl]benzonitrile
CID 135272942
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-(2-hydroxypropan-2-yl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 135242275
3-[6-[[4-[6-(3-cyanophenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid
CID 135256443
2-[6-[[4-[6-(3-cyanophenyl)-2-[(5-oxopyrrolidin-2-yl)methylamino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid
CID 175891963
4-(3-ethynylphenyl)-N-(2-methoxyethyl)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-2-amine
CID 165065406
3-[2-(3-ethoxyprop-1-en-2-ylamino)-6-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]pyrimidin-4-yl]benzonitrile
CID 163952174

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(3-cyanophenyl)-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[4-(3-cyanophenyl)-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid (CID 135272912) is 3-[[4-(3-cyanophenyl)-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-(3-cyanophenyl)-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[4-(3-cyanophenyl)-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid is Cc1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(NCCC(=O)O)n3)nn2)n1.
What is the InChIKey of 3-[[4-(3-cyanophenyl)-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid?
The InChIKey is ZBJSCRQHPMJDOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N8O2/c1-15-4-2-7-18(26-15)13-31-14-21(29-30-31)20-11-19(17-6-3-5-16(10-17)12-24)27-23(28-20)25-9-8-22(32)33/h2-7,10-11,14H,8-9,13H2,1H3,(H,32,33)(H,25,27,28).
What are the key properties of 3-[[4-(3-cyanophenyl)-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid?
3-[[4-(3-cyanophenyl)-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid has a molecular weight of 440.47 g/mol, XLogP of 2.91, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(3-cyanophenyl)-6-[1-[(6-methyl-2-pyridinyl)methyl]triazol-4-yl]pyrimidin-2-yl]amino]propanoic acid is sourced from PubChem (CID 135272912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).