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

C29H34F2N8O3 — CID 139464470

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

(2S)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(7H-purin-6-ylamino)butanoic acid (PubChem CID 139464470) has the molecular formula C29H34F2N8O3 and a molecular weight of 580.64 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-(7H-purin-6-ylamino)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-(7H-purin-6-ylamino)butanoic acid
• PubChem CID: 139464470
• Molecular Formula: C29H34F2N8O3
• Molecular Weight: 580.64 g/mol
• Exact Mass: 580.27
• IUPAC Name: (2S)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(7H-purin-6-ylamino)butanoic acid
• SMILES: O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1cc(F)cc(F)c1)Nc1ncnc2nc[nH]c12
• InChI: InChI=1S/C29H34F2N8O3/c30-20-14-21(31)16-23(15-20)42-13-12-39(10-2-1-5-22-7-6-19-4-3-9-32-26(19)37-22)11-8-24(29(40)41)38-28-25-27(34-17-33-25)35-18-36-28/h6-7,14-18,24H,1-5,8-13H2,(H,32,37)(H,40,41)(H2,33,34,35,36,38)/t24-/m0/s1
• InChIKey: FCMJVHLVTLSDKD-DEOSSOPVSA-N
• XLogP: 4.04
• TPSA: 141.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.64
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	4
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)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(7H-purin-6-ylamino)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-(7H-purin-6-ylamino)butanoic acid (CID 139464470) is (2S)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(7H-purin-6-ylamino)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-(7H-purin-6-ylamino)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-(7H-purin-6-ylamino)butanoic acid is O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1cc(F)cc(F)c1)Nc1ncnc2nc[nH]c12.

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-(7H-purin-6-ylamino)butanoic acid?

The InChIKey is FCMJVHLVTLSDKD-DEOSSOPVSA-N. The full InChI is InChI=1S/C29H34F2N8O3/c30-20-14-21(31)16-23(15-20)42-13-12-39(10-2-1-5-22-7-6-19-4-3-9-32-26(19)37-22)11-8-24(29(40)41)38-28-25-27(34-17-33-25)35-18-36-28/h6-7,14-18,24H,1-5,8-13H2,(H,32,37)(H,40,41)(H2,33,34,35,36,38)/t24-/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-(7H-purin-6-ylamino)butanoic acid?

(2S)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(7H-purin-6-ylamino)butanoic acid has a molecular weight of 580.64 g/mol, XLogP of 4.04, 15 rotatable bonds, 4 hydrogen bond donors, and 9 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-(7H-purin-6-ylamino)butanoic acid is sourced from PubChem (CID 139464470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).