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

C33H39FN8O3 — CID 139467759

IUPAC(2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]butanoic acid
SMILESCc1cc(N[C@@H](CCN(CCCCc2ccc3c(n2)NCCC3)CCOc2cncc(F)c2)C(=O)O)nc(-c2ccncc2)n1
InChIInChI=1S/C33H39FN8O3/c1-23-19-30(41-32(38-23)25-9-13-35-14-10-25)40-29(33(43)44)11-16-42(17-18-45-28-20-26(34)21-36-22-28)15-3-2-6-27-8-7-24-5-4-12-37-31(24)39-27/h7-10,13-14,19-22,29H,2-6,11-12,15-18H2,1H3,(H,37,39)(H,43,44)(H,38,40,41)/t29-/m0/s1
InChIKeyVEIJABWGFCTGKR-LJAQVGFWSA-N
MW614.73 g/mol
LogP4.79
Rot. Bonds16

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

(2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]butanoic acid (PubChem CID 139467759) has the molecular formula C33H39FN8O3 and a molecular weight of 614.73 g/mol. Its IUPAC name is (2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name(2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]butanoic acid
PubChem CID139467759
Molecular FormulaC33H39FN8O3
Molecular Weight614.73 g/mol
Exact Mass614.31
IUPAC Name(2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]butanoic acid
SMILESCc1cc(N[C@@H](CCN(CCCCc2ccc3c(n2)NCCC3)CCOc2cncc(F)c2)C(=O)O)nc(-c2ccncc2)n1
InChIInChI=1S/C33H39FN8O3/c1-23-19-30(41-32(38-23)25-9-13-35-14-10-25)40-29(33(43)44)11-16-42(17-18-45-28-20-26(34)21-36-22-28)15-3-2-6-27-8-7-24-5-4-12-37-31(24)39-27/h7-10,13-14,19-22,29H,2-6,11-12,15-18H2,1H3,(H,37,39)(H,43,44)(H,38,40,41)/t29-/m0/s1
InChIKeyVEIJABWGFCTGKR-LJAQVGFWSA-N
XLogP4.79
TPSA138.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.73
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]butanoic acid?
The IUPAC name of (2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]butanoic acid (CID 139467759) is (2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]butanoic acid.
What is the SMILES notation for (2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]butanoic acid?
The canonical SMILES for (2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]butanoic acid is Cc1cc(N[C@@H](CCN(CCCCc2ccc3c(n2)NCCC3)CCOc2cncc(F)c2)C(=O)O)nc(-c2ccncc2)n1.
What is the InChIKey of (2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]butanoic acid?
The InChIKey is VEIJABWGFCTGKR-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H39FN8O3/c1-23-19-30(41-32(38-23)25-9-13-35-14-10-25)40-29(33(43)44)11-16-42(17-18-45-28-20-26(34)21-36-22-28)15-3-2-6-27-8-7-24-5-4-12-37-31(24)39-27/h7-10,13-14,19-22,29H,2-6,11-12,15-18H2,1H3,(H,37,39)(H,43,44)(H,38,40,41)/t29-/m0/s1.
What are the key properties of (2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]butanoic acid?
(2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]butanoic acid has a molecular weight of 614.73 g/mol, XLogP of 4.79, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[2-[(5-fluoro-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(6-methyl-2-pyridin-4-ylpyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 139467759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).