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

C31H36F2N7O3+ — CID 174153084

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

(2S)-2-[[6-(azet-1-ium-1-yl)pyrimidin-4-yl]amino]-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (PubChem CID 174153084) has the molecular formula C31H36F2N7O3+ and a molecular weight of 592.67 g/mol. Its IUPAC name is (2S)-2-[[6-(azet-1-ium-1-yl)pyrimidin-4-yl]amino]-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[6-(azet-1-ium-1-yl)pyrimidin-4-yl]amino]-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
• PubChem CID: 174153084
• Molecular Formula: C31H36F2N7O3+
• Molecular Weight: 592.67 g/mol
• Exact Mass: 592.28
• IUPAC Name: (2S)-2-[[6-(azet-1-ium-1-yl)pyrimidin-4-yl]amino]-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid
• SMILES: O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1cc(F)cc(F)c1)Nc1cc([N+]2=CC=C2)ncn1
• InChI: InChI=1S/C31H35F2N7O3/c32-23-17-24(33)19-26(18-23)43-16-15-39(11-2-1-6-25-8-7-22-5-3-10-34-30(22)37-25)14-9-27(31(41)42)38-28-20-29(36-21-35-28)40-12-4-13-40/h4,7-8,12-13,17-21,27H,1-3,5-6,9-11,14-16H2,(H2-,34,35,36,37,38,41,42)/p+1/t27-/m0/s1
• InChIKey: ZEWQKAJJDLNEDY-MHZLTWQESA-O
• XLogP: 4.41
• TPSA: 115.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.67
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[6-(azet-1-ium-1-yl)pyrimidin-4-yl]amino]-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid (CID 174153084) is (2S)-2-[[6-(azet-1-ium-1-yl)pyrimidin-4-yl]amino]-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid.

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

The canonical SMILES for (2S)-2-[[6-(azet-1-ium-1-yl)pyrimidin-4-yl]amino]-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is O=C(O)[C@H](CCN(CCCCc1ccc2c(n1)NCCC2)CCOc1cc(F)cc(F)c1)Nc1cc([N+]2=CC=C2)ncn1.

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

The InChIKey is ZEWQKAJJDLNEDY-MHZLTWQESA-O. The full InChI is InChI=1S/C31H35F2N7O3/c32-23-17-24(33)19-26(18-23)43-16-15-39(11-2-1-6-25-8-7-22-5-3-10-34-30(22)37-25)14-9-27(31(41)42)38-28-20-29(36-21-35-28)40-12-4-13-40/h4,7-8,12-13,17-21,27H,1-3,5-6,9-11,14-16H2,(H2-,34,35,36,37,38,41,42)/p+1/t27-/m0/s1.

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

(2S)-2-[[6-(azet-1-ium-1-yl)pyrimidin-4-yl]amino]-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid has a molecular weight of 592.67 g/mol, XLogP of 4.41, 16 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[6-(azet-1-ium-1-yl)pyrimidin-4-yl]amino]-4-[2-(3,5-difluorophenoxy)ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]butanoic acid is sourced from PubChem (CID 174153084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).