4-[[2-[7-(3-amino-8-ethynylnaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyacetyl]amino]benzenesulfonyl fluoride

C33H27F2N7O4S — CID 176937713

About 4-[[2-[7-(3-amino-8-ethynylnaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyacetyl]amino]benzenesulfonyl fluoride

4-[[2-[7-(3-amino-8-ethynylnaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyacetyl]amino]benzenesulfonyl fluoride (PubChem CID 176937713) has the molecular formula C33H27F2N7O4S and a molecular weight of 655.69 g/mol. Its IUPAC name is 4-[[2-[7-(3-amino-8-ethynylnaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyacetyl]amino]benzenesulfonyl fluoride.

Molecular Properties

• Compound Name: 4-[[2-[7-(3-amino-8-ethynylnaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyacetyl]amino]benzenesulfonyl fluoride
• PubChem CID: 176937713
• Molecular Formula: C33H27F2N7O4S
• Molecular Weight: 655.69 g/mol
• Exact Mass: 655.18
• IUPAC Name: 4-[[2-[7-(3-amino-8-ethynylnaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyacetyl]amino]benzenesulfonyl fluoride
• SMILES: C#Cc1cccc2cc(N)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC(=O)Nc5ccc(S(=O)(=O)F)cc5)nc4c3F)c12
• InChI: InChI=1S/C33H27F2N7O4S/c1-2-18-4-3-5-19-12-20(36)13-25(28(18)19)30-29(34)31-26(14-37-30)32(42-15-22-6-7-23(16-42)38-22)41-33(40-31)46-17-27(43)39-21-8-10-24(11-9-21)47(35,44)45/h1,3-5,8-14,22-23,38H,6-7,15-17,36H2,(H,39,43)
• InChIKey: DAFIRUCVELCSFW-UHFFFAOYSA-N
• XLogP: 4.16
• TPSA: 152.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.69
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[7-(3-amino-8-ethynylnaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyacetyl]amino]benzenesulfonyl fluoride?

The IUPAC name of 4-[[2-[7-(3-amino-8-ethynylnaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyacetyl]amino]benzenesulfonyl fluoride (CID 176937713) is 4-[[2-[7-(3-amino-8-ethynylnaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyacetyl]amino]benzenesulfonyl fluoride.

What is the SMILES notation for 4-[[2-[7-(3-amino-8-ethynylnaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyacetyl]amino]benzenesulfonyl fluoride?

The canonical SMILES for 4-[[2-[7-(3-amino-8-ethynylnaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyacetyl]amino]benzenesulfonyl fluoride is C#Cc1cccc2cc(N)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC(=O)Nc5ccc(S(=O)(=O)F)cc5)nc4c3F)c12.

What is the InChIKey of 4-[[2-[7-(3-amino-8-ethynylnaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyacetyl]amino]benzenesulfonyl fluoride?

The InChIKey is DAFIRUCVELCSFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F2N7O4S/c1-2-18-4-3-5-19-12-20(36)13-25(28(18)19)30-29(34)31-26(14-37-30)32(42-15-22-6-7-23(16-42)38-22)41-33(40-31)46-17-27(43)39-21-8-10-24(11-9-21)47(35,44)45/h1,3-5,8-14,22-23,38H,6-7,15-17,36H2,(H,39,43).

What are the key properties of 4-[[2-[7-(3-amino-8-ethynylnaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyacetyl]amino]benzenesulfonyl fluoride?

4-[[2-[7-(3-amino-8-ethynylnaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyacetyl]amino]benzenesulfonyl fluoride has a molecular weight of 655.69 g/mol, XLogP of 4.16, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[7-(3-amino-8-ethynylnaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyacetyl]amino]benzenesulfonyl fluoride is sourced from PubChem (CID 176937713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).