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

C29H30N6O4 — CID 135327558

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

3-[[4-[2-[2-methyl-5-(propanoylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 135327558) has the molecular formula C29H30N6O4 and a molecular weight of 526.60 g/mol. Its IUPAC name is 3-[[4-[2-[2-methyl-5-(propanoylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-[2-methyl-5-(propanoylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
• PubChem CID: 135327558
• Molecular Formula: C29H30N6O4
• Molecular Weight: 526.60 g/mol
• Exact Mass: 526.23
• IUPAC Name: 3-[[4-[2-[2-methyl-5-(propanoylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
• SMILES: CCC(=O)Nc1cccc2c(Oc3ncccc3-c3ccnc(NC4CCCN(C(=O)O)C4)n3)c(C)ccc12
• InChI: InChI=1S/C29H30N6O4/c1-3-25(36)33-23-10-4-8-21-20(23)12-11-18(2)26(21)39-27-22(9-5-14-30-27)24-13-15-31-28(34-24)32-19-7-6-16-35(17-19)29(37)38/h4-5,8-15,19H,3,6-7,16-17H2,1-2H3,(H,33,36)(H,37,38)(H,31,32,34)
• InChIKey: MSXWCQYUONYANF-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 129.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.60
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-[[4-[2-[2-methyl-5-(propanoylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (CID 135327558) is 3-[[4-[2-[2-methyl-5-(propanoylamino)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-(propanoylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?

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

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

The InChIKey is MSXWCQYUONYANF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N6O4/c1-3-25(36)33-23-10-4-8-21-20(23)12-11-18(2)26(21)39-27-22(9-5-14-30-27)24-13-15-31-28(34-24)32-19-7-6-16-35(17-19)29(37)38/h4-5,8-15,19H,3,6-7,16-17H2,1-2H3,(H,33,36)(H,37,38)(H,31,32,34).

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

3-[[4-[2-[2-methyl-5-(propanoylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 526.60 g/mol, XLogP of 5.70, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-[2-methyl-5-(propanoylamino)naphthalen-1-yl]oxy-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 135327558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).