3-[[4-[2-[2-fluoro-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

C28H29FN6O5S — CID 135328268

About 3-[[4-[2-[2-fluoro-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

3-[[4-[2-[2-fluoro-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 135328268) has the molecular formula C28H29FN6O5S and a molecular weight of 580.64 g/mol. Its IUPAC name is 3-[[4-[2-[2-fluoro-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-[2-fluoro-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
• PubChem CID: 135328268
• Molecular Formula: C28H29FN6O5S
• Molecular Weight: 580.64 g/mol
• Exact Mass: 580.19
• IUPAC Name: 3-[[4-[2-[2-fluoro-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
• SMILES: CCCS(=O)(=O)Nc1cccc2c(Oc3ncccc3-c3ccnc(NC4CCCN(C(=O)O)C4)n3)c(F)ccc12
• InChI: InChI=1S/C28H29FN6O5S/c1-2-16-41(38,39)34-24-9-3-7-20-19(24)10-11-22(29)25(20)40-26-21(8-4-13-30-26)23-12-14-31-27(33-23)32-18-6-5-15-35(17-18)28(36)37/h3-4,7-14,18,34H,2,5-6,15-17H2,1H3,(H,36,37)(H,31,32,33)
• InChIKey: ZGSKAQUNYGPEFK-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 146.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.64
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-[2-fluoro-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?

The IUPAC name of 3-[[4-[2-[2-fluoro-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (CID 135328268) is 3-[[4-[2-[2-fluoro-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

What is the SMILES notation for 3-[[4-[2-[2-fluoro-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?

The canonical SMILES for 3-[[4-[2-[2-fluoro-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is CCCS(=O)(=O)Nc1cccc2c(Oc3ncccc3-c3ccnc(NC4CCCN(C(=O)O)C4)n3)c(F)ccc12.

What is the InChIKey of 3-[[4-[2-[2-fluoro-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?

The InChIKey is ZGSKAQUNYGPEFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29FN6O5S/c1-2-16-41(38,39)34-24-9-3-7-20-19(24)10-11-22(29)25(20)40-26-21(8-4-13-30-26)23-12-14-31-27(33-23)32-18-6-5-15-35(17-18)28(36)37/h3-4,7-14,18,34H,2,5-6,15-17H2,1H3,(H,36,37)(H,31,32,33).

What are the key properties of 3-[[4-[2-[2-fluoro-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?

3-[[4-[2-[2-fluoro-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 580.64 g/mol, XLogP of 5.33, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[2-fluoro-5-(propylsulfonylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 135328268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).