(2S)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenylpyrimidin-4-yl)amino]butanoic acid

C34H38F2N6O3 — CID 139463454

About (2S)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenylpyrimidin-4-yl)amino]butanoic acid

(2S)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenylpyrimidin-4-yl)amino]butanoic acid (PubChem CID 139463454) has the molecular formula C34H38F2N6O3 and a molecular weight of 616.71 g/mol. Its IUPAC name is (2S)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenylpyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenylpyrimidin-4-yl)amino]butanoic acid
• PubChem CID: 139463454
• Molecular Formula: C34H38F2N6O3
• Molecular Weight: 616.71 g/mol
• Exact Mass: 616.30
• IUPAC Name: (2S)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenylpyrimidin-4-yl)amino]butanoic acid
• SMILES: O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1cc(F)cc(F)c1)Nc1ncncc1-c1ccccc1
• InChI: InChI=1S/C34H38F2N6O3/c35-26-19-27(36)21-29(20-26)45-18-17-42(15-5-4-10-28-12-11-25-9-6-14-38-32(25)40-28)16-13-31(34(43)44)41-33-30(22-37-23-39-33)24-7-2-1-3-8-24/h1-3,7-8,11-12,19-23,31H,4-6,9-10,13-18H2,(H,38,40)(H,43,44)(H,37,39,41)/t31-/m0/s1
• InChIKey: ATWHDCKUPIEKAG-HKBQPEDESA-N
• XLogP: 5.83
• TPSA: 112.50 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	616.71
LogP ≤ 5	5.83
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-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenylpyrimidin-4-yl)amino]butanoic acid?

The IUPAC name of (2S)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenylpyrimidin-4-yl)amino]butanoic acid (CID 139463454) is (2S)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenylpyrimidin-4-yl)amino]butanoic acid.

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

The canonical SMILES for (2S)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenylpyrimidin-4-yl)amino]butanoic acid is O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1cc(F)cc(F)c1)Nc1ncncc1-c1ccccc1.

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

The InChIKey is ATWHDCKUPIEKAG-HKBQPEDESA-N. The full InChI is InChI=1S/C34H38F2N6O3/c35-26-19-27(36)21-29(20-26)45-18-17-42(15-5-4-10-28-12-11-25-9-6-14-38-32(25)40-28)16-13-31(34(43)44)41-33-30(22-37-23-39-33)24-7-2-1-3-8-24/h1-3,7-8,11-12,19-23,31H,4-6,9-10,13-18H2,(H,38,40)(H,43,44)(H,37,39,41)/t31-/m0/s1.

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

(2S)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenylpyrimidin-4-yl)amino]butanoic acid has a molecular weight of 616.71 g/mol, XLogP of 5.83, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[(5-phenylpyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 139463454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).