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

C29H38F2N6O3 — CID 155171415

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

4-[[(2S)-3-fluoro-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]butanoic acid (PubChem CID 155171415) has the molecular formula C29H38F2N6O3 and a molecular weight of 556.66 g/mol. Its IUPAC name is 4-[[(2S)-3-fluoro-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]butanoic acid.

Molecular Properties

• Compound Name: 4-[[(2S)-3-fluoro-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]butanoic acid
• PubChem CID: 155171415
• Molecular Formula: C29H38F2N6O3
• Molecular Weight: 556.66 g/mol
• Exact Mass: 556.30
• IUPAC Name: 4-[[(2S)-3-fluoro-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]butanoic acid
• SMILES: CO[C@H](CF)CN(CCCCc1ccc2c(n1)NCCC2)CCC(Nc1nc(C)nc2cc(F)ccc12)C(=O)O
• InChI: InChI=1S/C29H38F2N6O3/c1-19-33-26-16-21(31)9-11-24(26)28(34-19)36-25(29(38)39)12-15-37(18-23(17-30)40-2)14-4-3-7-22-10-8-20-6-5-13-32-27(20)35-22/h8-11,16,23,25H,3-7,12-15,17-18H2,1-2H3,(H,32,35)(H,38,39)(H,33,34,36)/t23-,25?/m1/s1
• InChIKey: ZWZNVJZVCPBXJU-XQZUBTRRSA-N
• XLogP: 4.40
• TPSA: 112.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.66
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[[(2S)-3-fluoro-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]butanoic acid (CID 155171415) is 4-[[(2S)-3-fluoro-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]butanoic acid.

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

The canonical SMILES for 4-[[(2S)-3-fluoro-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]butanoic acid is CO[C@H](CF)CN(CCCCc1ccc2c(n1)NCCC2)CCC(Nc1nc(C)nc2cc(F)ccc12)C(=O)O.

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

The InChIKey is ZWZNVJZVCPBXJU-XQZUBTRRSA-N. The full InChI is InChI=1S/C29H38F2N6O3/c1-19-33-26-16-21(31)9-11-24(26)28(34-19)36-25(29(38)39)12-15-37(18-23(17-30)40-2)14-4-3-7-22-10-8-20-6-5-13-32-27(20)35-22/h8-11,16,23,25H,3-7,12-15,17-18H2,1-2H3,(H,32,35)(H,38,39)(H,33,34,36)/t23-,25?/m1/s1.

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

4-[[(2S)-3-fluoro-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]butanoic acid has a molecular weight of 556.66 g/mol, XLogP of 4.40, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(2S)-3-fluoro-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(7-fluoro-2-methylquinazolin-4-yl)amino]butanoic acid is sourced from PubChem (CID 155171415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).