(2S)-2-(quinazolin-4-ylamino)-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid

C28H35F3N6O3 — CID 152719495

About (2S)-2-(quinazolin-4-ylamino)-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid

(2S)-2-(quinazolin-4-ylamino)-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid (PubChem CID 152719495) has the molecular formula C28H35F3N6O3 and a molecular weight of 560.62 g/mol. Its IUPAC name is (2S)-2-(quinazolin-4-ylamino)-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(quinazolin-4-ylamino)-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid
• PubChem CID: 152719495
• Molecular Formula: C28H35F3N6O3
• Molecular Weight: 560.62 g/mol
• Exact Mass: 560.27
• IUPAC Name: (2S)-2-(quinazolin-4-ylamino)-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid
• SMILES: O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOCC(F)(F)F)Nc1ncnc2ccccc12
• InChI: InChI=1S/C28H35F3N6O3/c29-28(30,31)18-40-17-16-37(14-4-3-7-21-11-10-20-6-5-13-32-25(20)35-21)15-12-24(27(38)39)36-26-22-8-1-2-9-23(22)33-19-34-26/h1-2,8-11,19,24H,3-7,12-18H2,(H,32,35)(H,38,39)(H,33,34,36)/t24-/m0/s1
• InChIKey: ZVHVVZKZBSAJQM-DEOSSOPVSA-N
• XLogP: 4.54
• 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	560.62
LogP ≤ 5	4.54
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)-2-(quinazolin-4-ylamino)-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid?

The IUPAC name of (2S)-2-(quinazolin-4-ylamino)-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid (CID 152719495) is (2S)-2-(quinazolin-4-ylamino)-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid.

What is the SMILES notation for (2S)-2-(quinazolin-4-ylamino)-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid?

The canonical SMILES for (2S)-2-(quinazolin-4-ylamino)-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid is O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOCC(F)(F)F)Nc1ncnc2ccccc12.

What is the InChIKey of (2S)-2-(quinazolin-4-ylamino)-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid?

The InChIKey is ZVHVVZKZBSAJQM-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H35F3N6O3/c29-28(30,31)18-40-17-16-37(14-4-3-7-21-11-10-20-6-5-13-32-25(20)35-21)15-12-24(27(38)39)36-26-22-8-1-2-9-23(22)33-19-34-26/h1-2,8-11,19,24H,3-7,12-18H2,(H,32,35)(H,38,39)(H,33,34,36)/t24-/m0/s1.

What are the key properties of (2S)-2-(quinazolin-4-ylamino)-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid?

(2S)-2-(quinazolin-4-ylamino)-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid has a molecular weight of 560.62 g/mol, XLogP of 4.54, 15 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(quinazolin-4-ylamino)-4-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl-[2-(2,2,2-trifluoroethoxy)ethyl]amino]butanoic acid is sourced from PubChem (CID 152719495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).