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

C28H36F2N6O3 — CID 139463893

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

(2S)-4-[[(2S)-3-fluoro-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(7-fluoroquinazolin-4-yl)amino]butanoic acid (PubChem CID 139463893) has the molecular formula C28H36F2N6O3 and a molecular weight of 542.63 g/mol. Its IUPAC name is (2S)-4-[[(2S)-3-fluoro-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(7-fluoroquinazolin-4-yl)amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[[(2S)-3-fluoro-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(7-fluoroquinazolin-4-yl)amino]butanoic acid
• PubChem CID: 139463893
• Molecular Formula: C28H36F2N6O3
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.28
• IUPAC Name: (2S)-4-[[(2S)-3-fluoro-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(7-fluoroquinazolin-4-yl)amino]butanoic acid
• SMILES: CO[C@H](CF)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncnc2cc(F)ccc12)C(=O)O
• InChI: InChI=1S/C28H36F2N6O3/c1-39-22(16-29)17-36(13-3-2-6-21-9-7-19-5-4-12-31-26(19)34-21)14-11-24(28(37)38)35-27-23-10-8-20(30)15-25(23)32-18-33-27/h7-10,15,18,22,24H,2-6,11-14,16-17H2,1H3,(H,31,34)(H,37,38)(H,32,33,35)/t22-,24+/m1/s1
• InChIKey: BIFBKYGARSYDCO-VWNXMTODSA-N
• XLogP: 4.09
• TPSA: 112.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	4.09
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 (2S)-4-[[(2S)-3-fluoro-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(7-fluoroquinazolin-4-yl)amino]butanoic acid?

The IUPAC name of (2S)-4-[[(2S)-3-fluoro-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(7-fluoroquinazolin-4-yl)amino]butanoic acid (CID 139463893) is (2S)-4-[[(2S)-3-fluoro-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(7-fluoroquinazolin-4-yl)amino]butanoic acid.

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

The canonical SMILES for (2S)-4-[[(2S)-3-fluoro-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(7-fluoroquinazolin-4-yl)amino]butanoic acid is CO[C@H](CF)CN(CCCCc1ccc2c(n1)NCCC2)CC[C@H](Nc1ncnc2cc(F)ccc12)C(=O)O.

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

The InChIKey is BIFBKYGARSYDCO-VWNXMTODSA-N. The full InChI is InChI=1S/C28H36F2N6O3/c1-39-22(16-29)17-36(13-3-2-6-21-9-7-19-5-4-12-31-26(19)34-21)14-11-24(28(37)38)35-27-23-10-8-20(30)15-25(23)32-18-33-27/h7-10,15,18,22,24H,2-6,11-14,16-17H2,1H3,(H,31,34)(H,37,38)(H,32,33,35)/t22-,24+/m1/s1.

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

(2S)-4-[[(2S)-3-fluoro-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(7-fluoroquinazolin-4-yl)amino]butanoic acid has a molecular weight of 542.63 g/mol, XLogP of 4.09, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[[(2S)-3-fluoro-2-methoxypropyl]-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(7-fluoroquinazolin-4-yl)amino]butanoic acid is sourced from PubChem (CID 139463893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).