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

C28H27N9O3 — CID 135256273

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

(2R)-1-[6-[[4-[6-(3-cyanophenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid (PubChem CID 135256273) has the molecular formula C28H27N9O3 and a molecular weight of 537.58 g/mol. Its IUPAC name is (2R)-1-[6-[[4-[6-(3-cyanophenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-1-[6-[[4-[6-(3-cyanophenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid
• PubChem CID: 135256273
• Molecular Formula: C28H27N9O3
• Molecular Weight: 537.58 g/mol
• Exact Mass: 537.22
• IUPAC Name: (2R)-1-[6-[[4-[6-(3-cyanophenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid
• SMILES: N#Cc1cccc(-c2cc(-c3cn(Cc4cccc(N5CCC[C@@H]5C(=O)O)n4)nn3)nc(N[C@@H]3CCOC3)n2)c1
• InChI: InChI=1S/C28H27N9O3/c29-14-18-4-1-5-19(12-18)22-13-23(33-28(32-22)31-21-9-11-40-17-21)24-16-36(35-34-24)15-20-6-2-8-26(30-20)37-10-3-7-25(37)27(38)39/h1-2,4-6,8,12-13,16,21,25H,3,7,9-11,15,17H2,(H,38,39)(H,31,32,33)/t21-,25-/m1/s1
• InChIKey: XNXYZTHFIMQIJV-PXDATVDWSA-N
• XLogP: 2.97
• TPSA: 154.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.58
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of (2R)-1-[6-[[4-[6-(3-cyanophenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid (CID 135256273) is (2R)-1-[6-[[4-[6-(3-cyanophenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid.

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

The canonical SMILES for (2R)-1-[6-[[4-[6-(3-cyanophenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid is N#Cc1cccc(-c2cc(-c3cn(Cc4cccc(N5CCC[C@@H]5C(=O)O)n4)nn3)nc(N[C@@H]3CCOC3)n2)c1.

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

The InChIKey is XNXYZTHFIMQIJV-PXDATVDWSA-N. The full InChI is InChI=1S/C28H27N9O3/c29-14-18-4-1-5-19(12-18)22-13-23(33-28(32-22)31-21-9-11-40-17-21)24-16-36(35-34-24)15-20-6-2-8-26(30-20)37-10-3-7-25(37)27(38)39/h1-2,4-6,8,12-13,16,21,25H,3,7,9-11,15,17H2,(H,38,39)(H,31,32,33)/t21-,25-/m1/s1.

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

(2R)-1-[6-[[4-[6-(3-cyanophenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid has a molecular weight of 537.58 g/mol, XLogP of 2.97, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-[6-[[4-[6-(3-cyanophenyl)-2-[[(3R)-oxolan-3-yl]amino]pyrimidin-4-yl]triazol-1-yl]methyl]-2-pyridinyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 135256273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).