3-[2-amino-4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-ylanilino]piperidine-1-carboxylic acid

C22H28N6O3 — CID 155272624

IUPAC3-[2-amino-4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-ylanilino]piperidine-1-carboxylic acid
SMILESCOc1cc(-c2cc(N)c(NC3CCCN(C(=O)O)C3)cc2C(C)C)cn2ncnc12
InChIInChI=1S/C22H28N6O3/c1-13(2)16-9-19(26-15-5-4-6-27(11-15)22(29)30)18(23)8-17(16)14-7-20(31-3)21-24-12-25-28(21)10-14/h7-10,12-13,15,26H,4-6,11,23H2,1-3H3,(H,29,30)
InChIKeyQMAGEAPUNYWNDE-UHFFFAOYSA-N
MW424.51 g/mol
LogP3.66
Rot. Bonds5

About 3-[2-amino-4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-ylanilino]piperidine-1-carboxylic acid

3-[2-amino-4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-ylanilino]piperidine-1-carboxylic acid (PubChem CID 155272624) has the molecular formula C22H28N6O3 and a molecular weight of 424.51 g/mol. Its IUPAC name is 3-[2-amino-4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-ylanilino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[2-amino-4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-ylanilino]piperidine-1-carboxylic acid
PubChem CID155272624
Molecular FormulaC22H28N6O3
Molecular Weight424.51 g/mol
Exact Mass424.22
IUPAC Name3-[2-amino-4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-ylanilino]piperidine-1-carboxylic acid
SMILESCOc1cc(-c2cc(N)c(NC3CCCN(C(=O)O)C3)cc2C(C)C)cn2ncnc12
InChIInChI=1S/C22H28N6O3/c1-13(2)16-9-19(26-15-5-4-6-27(11-15)22(29)30)18(23)8-17(16)14-7-20(31-3)21-24-12-25-28(21)10-14/h7-10,12-13,15,26H,4-6,11,23H2,1-3H3,(H,29,30)
InChIKeyQMAGEAPUNYWNDE-UHFFFAOYSA-N
XLogP3.66
TPSA118.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-3-[4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-nitro-5-propan-2-ylanilino]piperidine-1-carboxylate
CID 155272997
(3R)-3-[4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-nitro-5-(trifluoromethyl)anilino]piperidine-1-carboxylic acid
CID 155272991
6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-[(3S)-1-methylpiperidin-3-yl]-5-propan-2-yl-1H-benzimidazol-2-one
CID 155272934
3-[(3R)-1-ethylpiperidin-3-yl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one
CID 155272899
3-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one
CID 155272973
3-[(3S)-1-(2-ethylbutyl)piperidin-3-yl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one
CID 155272674
3-[(3R)-1-(2-ethylbutyl)piperidin-3-yl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one
CID 155272668
(3R)-3-[5-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-2-oxo-6-(trifluoromethyl)-3H-benzimidazol-1-yl]piperidine-1-carboxylic acid
CID 155272820
6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-[(3S)-1-(oxan-4-yl)piperidin-3-yl]-5-propan-2-yl-1H-benzimidazol-2-one
CID 155272939
6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-3-[4-(2-methylpropylamino)cyclohexyl]-5-propan-2-yl-1H-benzimidazol-2-one
CID 155272810
3-(2-amino-5-bromo-4-fluoroanilino)piperidine-1-carboxylic acid
CID 155341641
3-[4-(2-ethylbutylamino)cyclohexyl]-6-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-yl-1H-benzimidazol-2-one
CID 155272688

Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-ylanilino]piperidine-1-carboxylic acid?
The IUPAC name of 3-[2-amino-4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-ylanilino]piperidine-1-carboxylic acid (CID 155272624) is 3-[2-amino-4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-ylanilino]piperidine-1-carboxylic acid.
What is the SMILES notation for 3-[2-amino-4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-ylanilino]piperidine-1-carboxylic acid?
The canonical SMILES for 3-[2-amino-4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-ylanilino]piperidine-1-carboxylic acid is COc1cc(-c2cc(N)c(NC3CCCN(C(=O)O)C3)cc2C(C)C)cn2ncnc12.
What is the InChIKey of 3-[2-amino-4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-ylanilino]piperidine-1-carboxylic acid?
The InChIKey is QMAGEAPUNYWNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O3/c1-13(2)16-9-19(26-15-5-4-6-27(11-15)22(29)30)18(23)8-17(16)14-7-20(31-3)21-24-12-25-28(21)10-14/h7-10,12-13,15,26H,4-6,11,23H2,1-3H3,(H,29,30).
What are the key properties of 3-[2-amino-4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-ylanilino]piperidine-1-carboxylic acid?
3-[2-amino-4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-ylanilino]piperidine-1-carboxylic acid has a molecular weight of 424.51 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-4-(8-methoxy-[1,2,4]triazolo[1,5-a]pyridin-6-yl)-5-propan-2-ylanilino]piperidine-1-carboxylic acid is sourced from PubChem (CID 155272624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).