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

C30H39F2N7O3 — CID 139463462

About (2S)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[6-(dimethylamino)pyrimidin-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-[[6-(dimethylamino)pyrimidin-4-yl]amino]butanoic acid (PubChem CID 139463462) has the molecular formula C30H39F2N7O3 and a molecular weight of 583.68 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-[[6-(dimethylamino)pyrimidin-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-[[6-(dimethylamino)pyrimidin-4-yl]amino]butanoic acid
• PubChem CID: 139463462
• Molecular Formula: C30H39F2N7O3
• Molecular Weight: 583.68 g/mol
• Exact Mass: 583.31
• IUPAC Name: (2S)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[6-(dimethylamino)pyrimidin-4-yl]amino]butanoic acid
• SMILES: CN(C)c1cc(N[C@@H](CCN(CCCCc2ccc3c(n2)NCCC3)CCOc2cc(F)cc(F)c2)C(=O)O)ncn1
• InChI: InChI=1S/C30H39F2N7O3/c1-38(2)28-19-27(34-20-35-28)37-26(30(40)41)10-13-39(14-15-42-25-17-22(31)16-23(32)18-25)12-4-3-7-24-9-8-21-6-5-11-33-29(21)36-24/h8-9,16-20,26H,3-7,10-15H2,1-2H3,(H,33,36)(H,40,41)(H,34,35,37)/t26-/m0/s1
• InChIKey: SSEQRNUFEAHLAT-SANMLTNESA-N
• XLogP: 4.23
• TPSA: 115.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.68
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	3
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-[[6-(dimethylamino)pyrimidin-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-[[6-(dimethylamino)pyrimidin-4-yl]amino]butanoic acid (CID 139463462) is (2S)-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-[[6-(dimethylamino)pyrimidin-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-[[6-(dimethylamino)pyrimidin-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-[[6-(dimethylamino)pyrimidin-4-yl]amino]butanoic acid is CN(C)c1cc(N[C@@H](CCN(CCCCc2ccc3c(n2)NCCC3)CCOc2cc(F)cc(F)c2)C(=O)O)ncn1.

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-[[6-(dimethylamino)pyrimidin-4-yl]amino]butanoic acid?

The InChIKey is SSEQRNUFEAHLAT-SANMLTNESA-N. The full InChI is InChI=1S/C30H39F2N7O3/c1-38(2)28-19-27(34-20-35-28)37-26(30(40)41)10-13-39(14-15-42-25-17-22(31)16-23(32)18-25)12-4-3-7-24-9-8-21-6-5-11-33-29(21)36-24/h8-9,16-20,26H,3-7,10-15H2,1-2H3,(H,33,36)(H,40,41)(H,34,35,37)/t26-/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-[[6-(dimethylamino)pyrimidin-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-[[6-(dimethylamino)pyrimidin-4-yl]amino]butanoic acid has a molecular weight of 583.68 g/mol, XLogP of 4.23, 16 rotatable bonds, 3 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-[[6-(dimethylamino)pyrimidin-4-yl]amino]butanoic acid is sourced from PubChem (CID 139463462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).