(2S)-2-[(5-amino-6-ethanimidoylpyrimidin-4-yl)amino]-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid

C26H39FN8O3 — CID 155277825

About (2S)-2-[(5-amino-6-ethanimidoylpyrimidin-4-yl)amino]-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid

(2S)-2-[(5-amino-6-ethanimidoylpyrimidin-4-yl)amino]-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (PubChem CID 155277825) has the molecular formula C26H39FN8O3 and a molecular weight of 530.65 g/mol. Its IUPAC name is (2S)-2-[(5-amino-6-ethanimidoylpyrimidin-4-yl)amino]-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[(5-amino-6-ethanimidoylpyrimidin-4-yl)amino]-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
• PubChem CID: 155277825
• Molecular Formula: C26H39FN8O3
• Molecular Weight: 530.65 g/mol
• Exact Mass: 530.31
• IUPAC Name: (2S)-2-[(5-amino-6-ethanimidoylpyrimidin-4-yl)amino]-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
• SMILES: [H]/N=C(\C)c1ncnc(N[C@@H](CCN(CCCCc2ccc3c(n2)NCCC3)C[C@H](F)COC)C(=O)O)c1N
• InChI: InChI=1S/C26H39FN8O3/c1-17(28)23-22(29)25(32-16-31-23)34-21(26(36)37)10-13-35(14-19(27)15-38-2)12-4-3-7-20-9-8-18-6-5-11-30-24(18)33-20/h8-9,16,19,21,28H,3-7,10-15,29H2,1-2H3,(H,30,33)(H,36,37)(H,31,32,34)/b28-17+/t19-,21-/m0/s1
• InChIKey: OUOCQXHVJBTYCS-ODEGZGDISA-N
• XLogP: 2.76
• TPSA: 162.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.65
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(5-amino-6-ethanimidoylpyrimidin-4-yl)amino]-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?

The IUPAC name of (2S)-2-[(5-amino-6-ethanimidoylpyrimidin-4-yl)amino]-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (CID 155277825) is (2S)-2-[(5-amino-6-ethanimidoylpyrimidin-4-yl)amino]-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.

What is the SMILES notation for (2S)-2-[(5-amino-6-ethanimidoylpyrimidin-4-yl)amino]-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?

The canonical SMILES for (2S)-2-[(5-amino-6-ethanimidoylpyrimidin-4-yl)amino]-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is [H]/N=C(\C)c1ncnc(N[C@@H](CCN(CCCCc2ccc3c(n2)NCCC3)C[C@H](F)COC)C(=O)O)c1N.

What is the InChIKey of (2S)-2-[(5-amino-6-ethanimidoylpyrimidin-4-yl)amino]-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?

The InChIKey is OUOCQXHVJBTYCS-ODEGZGDISA-N. The full InChI is InChI=1S/C26H39FN8O3/c1-17(28)23-22(29)25(32-16-31-23)34-21(26(36)37)10-13-35(14-19(27)15-38-2)12-4-3-7-20-9-8-18-6-5-11-30-24(18)33-20/h8-9,16,19,21,28H,3-7,10-15,29H2,1-2H3,(H,30,33)(H,36,37)(H,31,32,34)/b28-17+/t19-,21-/m0/s1.

What are the key properties of (2S)-2-[(5-amino-6-ethanimidoylpyrimidin-4-yl)amino]-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid?

(2S)-2-[(5-amino-6-ethanimidoylpyrimidin-4-yl)amino]-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid has a molecular weight of 530.65 g/mol, XLogP of 2.76, 16 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(5-amino-6-ethanimidoylpyrimidin-4-yl)amino]-4-[[(2S)-2-fluoro-3-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is sourced from PubChem (CID 155277825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).