3-[[4-[2-(5-amino-2-methylnaphthalen-1-yl)oxy-5-bromo-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

C26H25BrN6O3 — CID 135327372

About 3-[[4-[2-(5-amino-2-methylnaphthalen-1-yl)oxy-5-bromo-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid

3-[[4-[2-(5-amino-2-methylnaphthalen-1-yl)oxy-5-bromo-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 135327372) has the molecular formula C26H25BrN6O3 and a molecular weight of 549.43 g/mol. Its IUPAC name is 3-[[4-[2-(5-amino-2-methylnaphthalen-1-yl)oxy-5-bromo-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[4-[2-(5-amino-2-methylnaphthalen-1-yl)oxy-5-bromo-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
• PubChem CID: 135327372
• Molecular Formula: C26H25BrN6O3
• Molecular Weight: 549.43 g/mol
• Exact Mass: 548.12
• IUPAC Name: 3-[[4-[2-(5-amino-2-methylnaphthalen-1-yl)oxy-5-bromo-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
• SMILES: Cc1ccc2c(N)cccc2c1Oc1ncc(Br)cc1-c1ccnc(NC2CCCN(C(=O)O)C2)n1
• InChI: InChI=1S/C26H25BrN6O3/c1-15-7-8-18-19(5-2-6-21(18)28)23(15)36-24-20(12-16(27)13-30-24)22-9-10-29-25(32-22)31-17-4-3-11-33(14-17)26(34)35/h2,5-10,12-13,17H,3-4,11,14,28H2,1H3,(H,34,35)(H,29,31,32)
• InChIKey: WPPVJDNNNGLNKN-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 126.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.43
LogP ≤ 5	5.69
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-2-methylnaphthalen-1-yl)oxy-5-bromo-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?

The IUPAC name of 3-[[4-[2-(5-amino-2-methylnaphthalen-1-yl)oxy-5-bromo-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (CID 135327372) is 3-[[4-[2-(5-amino-2-methylnaphthalen-1-yl)oxy-5-bromo-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

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

The canonical SMILES for 3-[[4-[2-(5-amino-2-methylnaphthalen-1-yl)oxy-5-bromo-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is Cc1ccc2c(N)cccc2c1Oc1ncc(Br)cc1-c1ccnc(NC2CCCN(C(=O)O)C2)n1.

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

The InChIKey is WPPVJDNNNGLNKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrN6O3/c1-15-7-8-18-19(5-2-6-21(18)28)23(15)36-24-20(12-16(27)13-30-24)22-9-10-29-25(32-22)31-17-4-3-11-33(14-17)26(34)35/h2,5-10,12-13,17H,3-4,11,14,28H2,1H3,(H,34,35)(H,29,31,32).

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

3-[[4-[2-(5-amino-2-methylnaphthalen-1-yl)oxy-5-bromo-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 549.43 g/mol, XLogP of 5.69, 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-2-methylnaphthalen-1-yl)oxy-5-bromo-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 135327372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).