(2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid

C27H37F2N7O3 — CID 159680433

About (2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid

(2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid (PubChem CID 159680433) has the molecular formula C27H37F2N7O3 and a molecular weight of 545.64 g/mol. Its IUPAC name is (2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid.

Molecular Properties

• Compound Name: (2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid
• PubChem CID: 159680433
• Molecular Formula: C27H37F2N7O3
• Molecular Weight: 545.64 g/mol
• Exact Mass: 545.29
• IUPAC Name: (2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid
• SMILES: Cn1ncc2c(N[C@@H](CCN(CCCCc3ccc4c(n3)CCCC4)CCOCC(F)F)C(=O)O)ncnc21
• InChI: InChI=1S/C27H37F2N7O3/c1-35-26-21(16-32-35)25(30-18-31-26)34-23(27(37)38)11-13-36(14-15-39-17-24(28)29)12-5-4-7-20-10-9-19-6-2-3-8-22(19)33-20/h9-10,16,18,23-24H,2-8,11-15,17H2,1H3,(H,37,38)(H,30,31,34)/t23-/m0/s1
• InChIKey: XYMPBFMNCKFQHD-QHCPKHFHSA-N
• XLogP: 3.50
• TPSA: 118.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.64
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
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-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid?

The IUPAC name of (2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid (CID 159680433) is (2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid.

What is the SMILES notation for (2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid?

The canonical SMILES for (2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid is Cn1ncc2c(N[C@@H](CCN(CCCCc3ccc4c(n3)CCCC4)CCOCC(F)F)C(=O)O)ncnc21.

What is the InChIKey of (2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid?

The InChIKey is XYMPBFMNCKFQHD-QHCPKHFHSA-N. The full InChI is InChI=1S/C27H37F2N7O3/c1-35-26-21(16-32-35)25(30-18-31-26)34-23(27(37)38)11-13-36(14-15-39-17-24(28)29)12-5-4-7-20-10-9-19-6-2-3-8-22(19)33-20/h9-10,16,18,23-24H,2-8,11-15,17H2,1H3,(H,37,38)(H,30,31,34)/t23-/m0/s1.

What are the key properties of (2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid?

(2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid has a molecular weight of 545.64 g/mol, XLogP of 3.50, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-4-[2-(2,2-difluoroethoxy)ethyl-[4-(5,6,7,8-tetrahydroquinolin-2-yl)butyl]amino]-2-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]butanoic acid is sourced from PubChem (CID 159680433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).