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

C29H39N7O4 — CID 139467653

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

(2S)-2-[(2-methoxypyrimidin-4-yl)amino]-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (PubChem CID 139467653) has the molecular formula C29H39N7O4 and a molecular weight of 549.68 g/mol. Its IUPAC name is (2S)-2-[(2-methoxypyrimidin-4-yl)amino]-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(2-methoxypyrimidin-4-yl)amino]-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
• PubChem CID: 139467653
• Molecular Formula: C29H39N7O4
• Molecular Weight: 549.68 g/mol
• Exact Mass: 549.31
• IUPAC Name: (2S)-2-[(2-methoxypyrimidin-4-yl)amino]-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
• SMILES: COc1nccc(N[C@@H](CCN(CCCCc2ccc3c(n2)NCCC3)CCOc2ccc(C)nc2)C(=O)O)n1
• InChI: InChI=1S/C29H39N7O4/c1-21-8-11-24(20-32-21)40-19-18-36(16-4-3-7-23-10-9-22-6-5-14-30-27(22)33-23)17-13-25(28(37)38)34-26-12-15-31-29(35-26)39-2/h8-12,15,20,25H,3-7,13-14,16-19H2,1-2H3,(H,30,33)(H,37,38)(H,31,34,35)/t25-/m0/s1
• InChIKey: WOQHZMYJNGIIHJ-VWLOTQADSA-N
• XLogP: 3.60
• TPSA: 134.62 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.68
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[(2-methoxypyrimidin-4-yl)amino]-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (CID 139467653) is (2S)-2-[(2-methoxypyrimidin-4-yl)amino]-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.

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

The canonical SMILES for (2S)-2-[(2-methoxypyrimidin-4-yl)amino]-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is COc1nccc(N[C@@H](CCN(CCCCc2ccc3c(n2)NCCC3)CCOc2ccc(C)nc2)C(=O)O)n1.

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

The InChIKey is WOQHZMYJNGIIHJ-VWLOTQADSA-N. The full InChI is InChI=1S/C29H39N7O4/c1-21-8-11-24(20-32-21)40-19-18-36(16-4-3-7-23-10-9-22-6-5-14-30-27(22)33-23)17-13-25(28(37)38)34-26-12-15-31-29(35-26)39-2/h8-12,15,20,25H,3-7,13-14,16-19H2,1-2H3,(H,30,33)(H,37,38)(H,31,34,35)/t25-/m0/s1.

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

(2S)-2-[(2-methoxypyrimidin-4-yl)amino]-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid has a molecular weight of 549.68 g/mol, XLogP of 3.60, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(2-methoxypyrimidin-4-yl)amino]-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is sourced from PubChem (CID 139467653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).