3-[[4-[2-(5-amino-6-fluoro-2-methylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylic acid

C27H27FN6O3 — CID 135326675

About 3-[[4-[2-(5-amino-6-fluoro-2-methylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylic acid

3-[[4-[2-(5-amino-6-fluoro-2-methylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylic acid (PubChem CID 135326675) has the molecular formula C27H27FN6O3 and a molecular weight of 502.55 g/mol. Its IUPAC name is 3-[[4-[2-(5-amino-6-fluoro-2-methylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-(5-amino-6-fluoro-2-methylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylic acid
• PubChem CID: 135326675
• Molecular Formula: C27H27FN6O3
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.21
• IUPAC Name: 3-[[4-[2-(5-amino-6-fluoro-2-methylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylic acid
• SMILES: Cc1ccc2c(N)c(F)ccc2c1Oc1ncccc1-c1ccnc(NC2CC(C)CN(C(=O)O)C2)n1
• InChI: InChI=1S/C27H27FN6O3/c1-15-12-17(14-34(13-15)27(35)36)32-26-31-11-9-22(33-26)20-4-3-10-30-25(20)37-24-16(2)5-6-18-19(24)7-8-21(28)23(18)29/h3-11,15,17H,12-14,29H2,1-2H3,(H,35,36)(H,31,32,33)
• InChIKey: HLXFHXHDKFEGMH-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 126.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2-(5-amino-6-fluoro-2-methylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylic acid?

The IUPAC name of 3-[[4-[2-(5-amino-6-fluoro-2-methylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylic acid (CID 135326675) is 3-[[4-[2-(5-amino-6-fluoro-2-methylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylic acid.

What is the SMILES notation for 3-[[4-[2-(5-amino-6-fluoro-2-methylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylic acid?

The canonical SMILES for 3-[[4-[2-(5-amino-6-fluoro-2-methylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylic acid is Cc1ccc2c(N)c(F)ccc2c1Oc1ncccc1-c1ccnc(NC2CC(C)CN(C(=O)O)C2)n1.

What is the InChIKey of 3-[[4-[2-(5-amino-6-fluoro-2-methylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylic acid?

The InChIKey is HLXFHXHDKFEGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O3/c1-15-12-17(14-34(13-15)27(35)36)32-26-31-11-9-22(33-26)20-4-3-10-30-25(20)37-24-16(2)5-6-18-19(24)7-8-21(28)23(18)29/h3-11,15,17H,12-14,29H2,1-2H3,(H,35,36)(H,31,32,33).

What are the key properties of 3-[[4-[2-(5-amino-6-fluoro-2-methylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylic acid?

3-[[4-[2-(5-amino-6-fluoro-2-methylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylic acid has a molecular weight of 502.55 g/mol, XLogP of 5.31, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[2-(5-amino-6-fluoro-2-methylnaphthalen-1-yl)oxy-3-pyridinyl]pyrimidin-2-yl]amino]-5-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 135326675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).