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

C33H40FN7O3 — CID 151287668

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

(2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (PubChem CID 151287668) has the molecular formula C33H40FN7O3 and a molecular weight of 601.73 g/mol. Its IUPAC name is (2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-[(2-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-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
• PubChem CID: 151287668
• Molecular Formula: C33H40FN7O3
• Molecular Weight: 601.73 g/mol
• Exact Mass: 601.32
• IUPAC Name: (2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
• SMILES: Cc1nc(N[C@@H](CCN(CCCCc2ccc3c(n2)NCCC3)CCOc2cccnc2C)C(=O)O)c2ccc(F)cc2n1
• InChI: InChI=1S/C33H40FN7O3/c1-22-30(9-6-15-35-22)44-20-19-41(17-4-3-8-26-12-10-24-7-5-16-36-31(24)39-26)18-14-28(33(42)43)40-32-27-13-11-25(34)21-29(27)37-23(2)38-32/h6,9-13,15,21,28H,3-5,7-8,14,16-20H2,1-2H3,(H,36,39)(H,42,43)(H,37,38,40)/t28-/m0/s1
• InChIKey: NZTCSZHVEDAYAX-NDEPHWFRSA-N
• XLogP: 5.19
• TPSA: 125.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.73
LogP ≤ 5	5.19
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)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-[(2-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-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (CID 151287668) is (2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-[(2-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-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-[(2-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-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-[(2-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is Cc1nc(N[C@@H](CCN(CCCCc2ccc3c(n2)NCCC3)CCOc2cccnc2C)C(=O)O)c2ccc(F)cc2n1.

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

The InChIKey is NZTCSZHVEDAYAX-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H40FN7O3/c1-22-30(9-6-15-35-22)44-20-19-41(17-4-3-8-26-12-10-24-7-5-16-36-31(24)39-26)18-14-28(33(42)43)40-32-27-13-11-25(34)21-29(27)37-23(2)38-32/h6,9-13,15,21,28H,3-5,7-8,14,16-20H2,1-2H3,(H,36,39)(H,42,43)(H,37,38,40)/t28-/m0/s1.

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

(2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-[(2-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 601.73 g/mol, XLogP of 5.19, 15 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]-4-[2-[(2-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 151287668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).