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

C31H32N6O4 — CID 135326743

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

3-[[4-[2-[2-methyl-5-(2-methyl-5-oxopyrrolidin-1-yl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 135326743) has the molecular formula C31H32N6O4 and a molecular weight of 552.64 g/mol. Its IUPAC name is 3-[[4-[2-[2-methyl-5-(2-methyl-5-oxopyrrolidin-1-yl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-[2-methyl-5-(2-methyl-5-oxopyrrolidin-1-yl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
• PubChem CID: 135326743
• Molecular Formula: C31H32N6O4
• Molecular Weight: 552.64 g/mol
• Exact Mass: 552.25
• IUPAC Name: 3-[[4-[2-[2-methyl-5-(2-methyl-5-oxopyrrolidin-1-yl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
• SMILES: Cc1ccc2c(N3C(=O)CCC3C)cccc2c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)O)C2)n1
• InChI: InChI=1S/C31H32N6O4/c1-19-10-12-22-23(7-3-9-26(22)37-20(2)11-13-27(37)38)28(19)41-29-24(8-4-15-32-29)25-14-16-33-30(35-25)34-21-6-5-17-36(18-21)31(39)40/h3-4,7-10,12,14-16,20-21H,5-6,11,13,17-18H2,1-2H3,(H,39,40)(H,33,34,35)
• InChIKey: VQBDZYWKGMDCOX-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 120.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.64
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[2-[2-methyl-5-(2-methyl-5-oxopyrrolidin-1-yl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (CID 135326743) is 3-[[4-[2-[2-methyl-5-(2-methyl-5-oxopyrrolidin-1-yl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

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

The canonical SMILES for 3-[[4-[2-[2-methyl-5-(2-methyl-5-oxopyrrolidin-1-yl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is Cc1ccc2c(N3C(=O)CCC3C)cccc2c1Oc1ncccc1-c1ccnc(NC2CCCN(C(=O)O)C2)n1.

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

The InChIKey is VQBDZYWKGMDCOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O4/c1-19-10-12-22-23(7-3-9-26(22)37-20(2)11-13-27(37)38)28(19)41-29-24(8-4-15-32-29)25-14-16-33-30(35-25)34-21-6-5-17-36(18-21)31(39)40/h3-4,7-10,12,14-16,20-21H,5-6,11,13,17-18H2,1-2H3,(H,39,40)(H,33,34,35).

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

3-[[4-[2-[2-methyl-5-(2-methyl-5-oxopyrrolidin-1-yl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 552.64 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[2-methyl-5-(2-methyl-5-oxopyrrolidin-1-yl)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 135326743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).