cesium;carbanide;3-[[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxymethyl]benzenesulfinyl chloride

C41H40ClCsF2N6O3S — CID 176938120

About cesium;carbanide;3-[[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxymethyl]benzenesulfinyl chloride

cesium;carbanide;3-[[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxymethyl]benzenesulfinyl chloride (PubChem CID 176938120) has the molecular formula C41H40ClCsF2N6O3S and a molecular weight of 903.23 g/mol. Its IUPAC name is cesium;carbanide;3-[[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxymethyl]benzenesulfinyl chloride.

Molecular Properties

• Compound Name: cesium;carbanide;3-[[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxymethyl]benzenesulfinyl chloride
• PubChem CID: 176938120
• Molecular Formula: C41H40ClCsF2N6O3S
• Molecular Weight: 903.23 g/mol
• Exact Mass: 902.16
• IUPAC Name: cesium;carbanide;3-[[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxymethyl]benzenesulfinyl chloride
• SMILES: C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5CC(OCc5cccc(S(=O)Cl)c5)C6)nc4c3F)c12.[CH3-].[Cs+]
• InChI: InChI=1S/C40H37ClF2N6O3S.CH3.Cs/c1-2-30-33(42)13-10-25-7-4-9-31(34(25)30)36-35(43)37-32(18-44-36)38(48-19-26-11-12-27(20-48)45-26)47-39(46-37)52-23-40-14-5-15-49(40)21-28(17-40)51-22-24-6-3-8-29(16-24)53(41)50;;/h1,3-4,6-10,13,16,18,26-28,45H,5,11-12,14-15,17,19-23H2;1H3;/q;-1;+1
• InChIKey: XPIVUNVEXPGGDV-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 92.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	903.23
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cesium;carbanide;3-[[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxymethyl]benzenesulfinyl chloride?

The IUPAC name of cesium;carbanide;3-[[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxymethyl]benzenesulfinyl chloride (CID 176938120) is cesium;carbanide;3-[[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxymethyl]benzenesulfinyl chloride.

What is the SMILES notation for cesium;carbanide;3-[[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxymethyl]benzenesulfinyl chloride?

The canonical SMILES for cesium;carbanide;3-[[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxymethyl]benzenesulfinyl chloride is C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC56CCCN5CC(OCc5cccc(S(=O)Cl)c5)C6)nc4c3F)c12.[CH3-].[Cs+].

What is the InChIKey of cesium;carbanide;3-[[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxymethyl]benzenesulfinyl chloride?

The InChIKey is XPIVUNVEXPGGDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H37ClF2N6O3S.CH3.Cs/c1-2-30-33(42)13-10-25-7-4-9-31(34(25)30)36-35(43)37-32(18-44-36)38(48-19-26-11-12-27(20-48)45-26)47-39(46-37)52-23-40-14-5-15-49(40)21-28(17-40)51-22-24-6-3-8-29(16-24)53(41)50;;/h1,3-4,6-10,13,16,18,26-28,45H,5,11-12,14-15,17,19-23H2;1H3;/q;-1;+1.

What are the key properties of cesium;carbanide;3-[[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxymethyl]benzenesulfinyl chloride?

cesium;carbanide;3-[[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxymethyl]benzenesulfinyl chloride has a molecular weight of 903.23 g/mol, XLogP of 3.96, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cesium;carbanide;3-[[8-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-2-yl]oxymethyl]benzenesulfinyl chloride is sourced from PubChem (CID 176938120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).