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

C28H28N8O3 — CID 135256443

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

3-[6-[[4-[6-(3-cyanophenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid (PubChem CID 135256443) has the molecular formula C28H28N8O3 and a molecular weight of 524.59 g/mol. Its IUPAC name is 3-[6-[[4-[6-(3-cyanophenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid.

Molecular Properties

• Compound Name: 3-[6-[[4-[6-(3-cyanophenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid
• PubChem CID: 135256443
• Molecular Formula: C28H28N8O3
• Molecular Weight: 524.59 g/mol
• Exact Mass: 524.23
• IUPAC Name: 3-[6-[[4-[6-(3-cyanophenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid
• SMILES: CC(C)(CC(=O)O)c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(N[C@@H]4CCOC4)n3)nn2)n1
• InChI: InChI=1S/C28H28N8O3/c1-28(2,13-26(37)38)25-8-4-7-20(30-25)15-36-16-24(34-35-36)23-12-22(19-6-3-5-18(11-19)14-29)32-27(33-23)31-21-9-10-39-17-21/h3-8,11-12,16,21H,9-10,13,15,17H2,1-2H3,(H,37,38)(H,31,32,33)/t21-/m1/s1
• InChIKey: VSHCLKPTNPXFAG-OAQYLSRUSA-N
• XLogP: 3.67
• TPSA: 151.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	524.59
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[4-[6-(3-cyanophenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid?

The IUPAC name of 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) is 3-[6-[[4-[6-(3-cyanophenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid.

What is the SMILES notation for 3-[6-[[4-[6-(3-cyanophenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid?

The canonical SMILES for 3-[6-[[4-[6-(3-cyanophenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid is CC(C)(CC(=O)O)c1cccc(Cn2cc(-c3cc(-c4cccc(C#N)c4)nc(N[C@@H]4CCOC4)n3)nn2)n1.

What is the InChIKey of 3-[6-[[4-[6-(3-cyanophenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid?

The InChIKey is VSHCLKPTNPXFAG-OAQYLSRUSA-N. The full InChI is InChI=1S/C28H28N8O3/c1-28(2,13-26(37)38)25-8-4-7-20(30-25)15-36-16-24(34-35-36)23-12-22(19-6-3-5-18(11-19)14-29)32-27(33-23)31-21-9-10-39-17-21/h3-8,11-12,16,21H,9-10,13,15,17H2,1-2H3,(H,37,38)(H,31,32,33)/t21-/m1/s1.

What are the key properties of 3-[6-[[4-[6-(3-cyanophenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid?

3-[6-[[4-[6-(3-cyanophenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid has a molecular weight of 524.59 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[4-[6-(3-cyanophenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]-3-methylbutanoic acid is sourced from PubChem (CID 135256443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).