(2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-phenylpyrimidin-4-yl)amino]butanoic acid

C34H41N7O3 — CID 139467842

About (2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-phenylpyrimidin-4-yl)amino]butanoic acid

(2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-phenylpyrimidin-4-yl)amino]butanoic acid (PubChem CID 139467842) has the molecular formula C34H41N7O3 and a molecular weight of 595.75 g/mol. Its IUPAC name is (2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-phenylpyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-phenylpyrimidin-4-yl)amino]butanoic acid
• PubChem CID: 139467842
• Molecular Formula: C34H41N7O3
• Molecular Weight: 595.75 g/mol
• Exact Mass: 595.33
• IUPAC Name: (2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-phenylpyrimidin-4-yl)amino]butanoic acid
• SMILES: Cc1ncccc1OCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ccnc(-c2ccccc2)n1)C(=O)O
• InChI: InChI=1S/C34H41N7O3/c1-25-30(13-8-18-35-25)44-24-23-41(21-6-5-12-28-15-14-27-11-7-19-36-32(27)38-28)22-17-29(34(42)43)39-31-16-20-37-33(40-31)26-9-3-2-4-10-26/h2-4,8-10,13-16,18,20,29H,5-7,11-12,17,19,21-24H2,1H3,(H,36,38)(H,42,43)(H,37,39,40)/t29-/m0/s1
• InChIKey: WVLKYVNRBMRGCC-LJAQVGFWSA-N
• XLogP: 5.26
• TPSA: 125.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.75
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-phenylpyrimidin-4-yl)amino]butanoic acid?

The IUPAC name of (2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-phenylpyrimidin-4-yl)amino]butanoic acid (CID 139467842) is (2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-phenylpyrimidin-4-yl)amino]butanoic acid.

What is the SMILES notation for (2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-phenylpyrimidin-4-yl)amino]butanoic acid?

The canonical SMILES for (2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-phenylpyrimidin-4-yl)amino]butanoic acid is Cc1ncccc1OCCN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ccnc(-c2ccccc2)n1)C(=O)O.

What is the InChIKey of (2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-phenylpyrimidin-4-yl)amino]butanoic acid?

The InChIKey is WVLKYVNRBMRGCC-LJAQVGFWSA-N. The full InChI is InChI=1S/C34H41N7O3/c1-25-30(13-8-18-35-25)44-24-23-41(21-6-5-12-28-15-14-27-11-7-19-36-32(27)38-28)22-17-29(34(42)43)39-31-16-20-37-33(40-31)26-9-3-2-4-10-26/h2-4,8-10,13-16,18,20,29H,5-7,11-12,17,19,21-24H2,1H3,(H,36,38)(H,42,43)(H,37,39,40)/t29-/m0/s1.

What are the key properties of (2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-phenylpyrimidin-4-yl)amino]butanoic acid?

(2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-phenylpyrimidin-4-yl)amino]butanoic acid has a molecular weight of 595.75 g/mol, XLogP of 5.26, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(2-phenylpyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 139467842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).