1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carbonyl]piperidine-4-carboxylic acid

C26H23N9O3 — CID 135260572

About 1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carbonyl]piperidine-4-carboxylic acid

1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carbonyl]piperidine-4-carboxylic acid (PubChem CID 135260572) has the molecular formula C26H23N9O3 and a molecular weight of 509.53 g/mol. Its IUPAC name is 1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carbonyl]piperidine-4-carboxylic acid.

Molecular Properties

• Compound Name: 1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carbonyl]piperidine-4-carboxylic acid
• PubChem CID: 135260572
• Molecular Formula: C26H23N9O3
• Molecular Weight: 509.53 g/mol
• Exact Mass: 509.19
• IUPAC Name: 1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carbonyl]piperidine-4-carboxylic acid
• SMILES: N#Cc1cccc(-c2cc(-c3cn(Cc4cccc(C(=O)N5CCC(C(=O)O)CC5)n4)nn3)nc(N)n2)c1
• InChI: InChI=1S/C26H23N9O3/c27-13-16-3-1-4-18(11-16)21-12-22(31-26(28)30-21)23-15-35(33-32-23)14-19-5-2-6-20(29-19)24(36)34-9-7-17(8-10-34)25(37)38/h1-6,11-12,15,17H,7-10,14H2,(H,37,38)(H2,28,30,31)
• InChIKey: ZWJBBKALVLJLFP-UHFFFAOYSA-N
• XLogP: 2.24
• TPSA: 176.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.53
LogP ≤ 5	2.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carbonyl]piperidine-4-carboxylic acid?

The IUPAC name of 1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carbonyl]piperidine-4-carboxylic acid (CID 135260572) is 1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carbonyl]piperidine-4-carboxylic acid.

What is the SMILES notation for 1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carbonyl]piperidine-4-carboxylic acid?

The canonical SMILES for 1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carbonyl]piperidine-4-carboxylic acid is N#Cc1cccc(-c2cc(-c3cn(Cc4cccc(C(=O)N5CCC(C(=O)O)CC5)n4)nn3)nc(N)n2)c1.

What is the InChIKey of 1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carbonyl]piperidine-4-carboxylic acid?

The InChIKey is ZWJBBKALVLJLFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N9O3/c27-13-16-3-1-4-18(11-16)21-12-22(31-26(28)30-21)23-15-35(33-32-23)14-19-5-2-6-20(29-19)24(36)34-9-7-17(8-10-34)25(37)38/h1-6,11-12,15,17H,7-10,14H2,(H,37,38)(H2,28,30,31).

What are the key properties of 1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carbonyl]piperidine-4-carboxylic acid?

1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carbonyl]piperidine-4-carboxylic acid has a molecular weight of 509.53 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[4-[2-amino-6-(3-cyanophenyl)pyrimidin-4-yl]triazol-1-yl]methyl]pyridine-2-carbonyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 135260572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).