(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

C28H31N9O2 — CID 166667530

About (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

(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 (PubChem CID 166667530) has the molecular formula C28H31N9O2 and a molecular weight of 525.62 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 166667530
• Molecular Formula: C28H31N9O2
• Molecular Weight: 525.62 g/mol
• Exact Mass: 525.26
• IUPAC Name: (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
• SMILES: C[C@H](C[C@@H](CCCCN)C(=O)O)c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)nn2)n1
• InChI: InChI=1S/C28H31N9O2/c1-18(12-21(27(38)39)7-2-3-11-29)23-10-5-9-22(32-23)16-37-17-26(35-36-37)25-14-24(33-28(31)34-25)20-8-4-6-19(13-20)15-30/h4-6,8-10,13-14,17-18,21H,2-3,7,11-12,16,29H2,1H3,(H,38,39)(H2,31,33,34)/t18-,21-/m1/s1
• InChIKey: JUHQDJQLYFULNY-WIYYLYMNSA-N
• XLogP: 3.62
• TPSA: 182.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.62
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is C[C@H](C[C@@H](CCCCN)C(=O)O)c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(N)n3)nn2)n1.

What is the InChIKey of (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?

The InChIKey is JUHQDJQLYFULNY-WIYYLYMNSA-N. The full InChI is InChI=1S/C28H31N9O2/c1-18(12-21(27(38)39)7-2-3-11-29)23-10-5-9-22(32-23)16-37-17-26(35-36-37)25-14-24(33-28(31)34-25)20-8-4-6-19(13-20)15-30/h4-6,8-10,13-14,17-18,21H,2-3,7,11-12,16,29H2,1H3,(H,38,39)(H2,31,33,34)/t18-,21-/m1/s1.

What are the key properties of (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?

(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 has a molecular weight of 525.62 g/mol, XLogP of 3.62, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 166667530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).