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

C28H28N6O3 — CID 175024653

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

(3S)-3-[[4-[2-(5-amino-2-methylnaphthalen-1-yl)oxy-5-ethenyl-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (PubChem CID 175024653) has the molecular formula C28H28N6O3 and a molecular weight of 496.57 g/mol. Its IUPAC name is (3S)-3-[[4-[2-(5-amino-2-methylnaphthalen-1-yl)oxy-5-ethenyl-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-3-[[4-[2-(5-amino-2-methylnaphthalen-1-yl)oxy-5-ethenyl-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
• PubChem CID: 175024653
• Molecular Formula: C28H28N6O3
• Molecular Weight: 496.57 g/mol
• Exact Mass: 496.22
• IUPAC Name: (3S)-3-[[4-[2-(5-amino-2-methylnaphthalen-1-yl)oxy-5-ethenyl-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid
• SMILES: C=Cc1cnc(Oc2c(C)ccc3c(N)cccc23)c(-c2ccnc(N[C@H]3CCCN(C(=O)O)C3)n2)c1
• InChI: InChI=1S/C28H28N6O3/c1-3-18-14-22(24-11-12-30-27(33-24)32-19-6-5-13-34(16-19)28(35)36)26(31-15-18)37-25-17(2)9-10-20-21(25)7-4-8-23(20)29/h3-4,7-12,14-15,19H,1,5-6,13,16,29H2,2H3,(H,35,36)(H,30,32,33)/t19-/m0/s1
• InChIKey: RPIBUKFVEWTWSJ-IBGZPJMESA-N
• XLogP: 5.57
• TPSA: 126.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.57
LogP ≤ 5	5.57
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 (3S)-3-[[4-[2-(5-amino-2-methylnaphthalen-1-yl)oxy-5-ethenyl-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid?

The IUPAC name of (3S)-3-[[4-[2-(5-amino-2-methylnaphthalen-1-yl)oxy-5-ethenyl-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid (CID 175024653) is (3S)-3-[[4-[2-(5-amino-2-methylnaphthalen-1-yl)oxy-5-ethenyl-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid.

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

The canonical SMILES for (3S)-3-[[4-[2-(5-amino-2-methylnaphthalen-1-yl)oxy-5-ethenyl-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is C=Cc1cnc(Oc2c(C)ccc3c(N)cccc23)c(-c2ccnc(N[C@H]3CCCN(C(=O)O)C3)n2)c1.

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

The InChIKey is RPIBUKFVEWTWSJ-IBGZPJMESA-N. The full InChI is InChI=1S/C28H28N6O3/c1-3-18-14-22(24-11-12-30-27(33-24)32-19-6-5-13-34(16-19)28(35)36)26(31-15-18)37-25-17(2)9-10-20-21(25)7-4-8-23(20)29/h3-4,7-12,14-15,19H,1,5-6,13,16,29H2,2H3,(H,35,36)(H,30,32,33)/t19-/m0/s1.

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

(3S)-3-[[4-[2-(5-amino-2-methylnaphthalen-1-yl)oxy-5-ethenyl-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid has a molecular weight of 496.57 g/mol, XLogP of 5.57, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[4-[2-(5-amino-2-methylnaphthalen-1-yl)oxy-5-ethenyl-3-pyridinyl]pyrimidin-2-yl]amino]piperidine-1-carboxylic acid is sourced from PubChem (CID 175024653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).