(2S)-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[3,2-d]pyrimidin-4-ylamino)butanoic acid

C31H38N8O3 — CID 139467154

About (2S)-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[3,2-d]pyrimidin-4-ylamino)butanoic acid

(2S)-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[3,2-d]pyrimidin-4-ylamino)butanoic acid (PubChem CID 139467154) has the molecular formula C31H38N8O3 and a molecular weight of 570.70 g/mol. Its IUPAC name is (2S)-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[3,2-d]pyrimidin-4-ylamino)butanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[3,2-d]pyrimidin-4-ylamino)butanoic acid
• PubChem CID: 139467154
• Molecular Formula: C31H38N8O3
• Molecular Weight: 570.70 g/mol
• Exact Mass: 570.31
• IUPAC Name: (2S)-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[3,2-d]pyrimidin-4-ylamino)butanoic acid
• SMILES: Cc1ccc(OCCN(CCCCc2ccc3c(n2)NCCC3)CC[C@H](Nc2ncnc3cccnc23)C(=O)O)cn1
• InChI: InChI=1S/C31H38N8O3/c1-22-9-12-25(20-34-22)42-19-18-39(16-3-2-7-24-11-10-23-6-4-15-33-29(23)37-24)17-13-27(31(40)41)38-30-28-26(35-21-36-30)8-5-14-32-28/h5,8-12,14,20-21,27H,2-4,6-7,13,15-19H2,1H3,(H,33,37)(H,40,41)(H,35,36,38)/t27-/m0/s1
• InChIKey: QIXKNSAILWAQDK-MHZLTWQESA-N
• XLogP: 4.14
• TPSA: 138.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.70
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[3,2-d]pyrimidin-4-ylamino)butanoic acid?

The IUPAC name of (2S)-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[3,2-d]pyrimidin-4-ylamino)butanoic acid (CID 139467154) is (2S)-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[3,2-d]pyrimidin-4-ylamino)butanoic acid.

What is the SMILES notation for (2S)-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[3,2-d]pyrimidin-4-ylamino)butanoic acid?

The canonical SMILES for (2S)-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[3,2-d]pyrimidin-4-ylamino)butanoic acid is Cc1ccc(OCCN(CCCCc2ccc3c(n2)NCCC3)CC[C@H](Nc2ncnc3cccnc23)C(=O)O)cn1.

What is the InChIKey of (2S)-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[3,2-d]pyrimidin-4-ylamino)butanoic acid?

The InChIKey is QIXKNSAILWAQDK-MHZLTWQESA-N. The full InChI is InChI=1S/C31H38N8O3/c1-22-9-12-25(20-34-22)42-19-18-39(16-3-2-7-24-11-10-23-6-4-15-33-29(23)37-24)17-13-27(31(40)41)38-30-28-26(35-21-36-30)8-5-14-32-28/h5,8-12,14,20-21,27H,2-4,6-7,13,15-19H2,1H3,(H,33,37)(H,40,41)(H,35,36,38)/t27-/m0/s1.

What are the key properties of (2S)-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[3,2-d]pyrimidin-4-ylamino)butanoic acid?

(2S)-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[3,2-d]pyrimidin-4-ylamino)butanoic acid has a molecular weight of 570.70 g/mol, XLogP of 4.14, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[2-[(6-methyl-3-pyridinyl)oxy]ethyl-[4-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)butyl]amino]-2-(pyrido[3,2-d]pyrimidin-4-ylamino)butanoic acid is sourced from PubChem (CID 139467154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).