cesium;carbanide;4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-methoxyquinazoline;[5-(3-methylsulfanylpropyl)pyrrolidin-2-yl]methanol

C37H43CsF3N5O2S — CID 166080571

About cesium;carbanide;4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-methoxyquinazoline;[5-(3-methylsulfanylpropyl)pyrrolidin-2-yl]methanol

cesium;carbanide;4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-methoxyquinazoline;[5-(3-methylsulfanylpropyl)pyrrolidin-2-yl]methanol (PubChem CID 166080571) has the molecular formula C37H43CsF3N5O2S and a molecular weight of 811.75 g/mol. Its IUPAC name is cesium;carbanide;4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-methoxyquinazoline;[5-(3-methylsulfanylpropyl)pyrrolidin-2-yl]methanol.

Molecular Properties

• Compound Name: cesium;carbanide;4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-methoxyquinazoline;[5-(3-methylsulfanylpropyl)pyrrolidin-2-yl]methanol
• PubChem CID: 166080571
• Molecular Formula: C37H43CsF3N5O2S
• Molecular Weight: 811.75 g/mol
• Exact Mass: 811.21
• IUPAC Name: cesium;carbanide;4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-methoxyquinazoline;[5-(3-methylsulfanylpropyl)pyrrolidin-2-yl]methanol
• SMILES: C#Cc1c(F)ccc2cccc(-c3c(F)cc4c(N5CC6CCC(C5)N6)nc(OC)nc4c3F)c12.CSCCCC1CCC(CO)N1.[CH3-].[Cs+]
• InChI: InChI=1S/C27H21F3N4O.C9H19NOS.CH3.Cs/c1-3-17-20(28)10-7-14-5-4-6-18(22(14)17)23-21(29)11-19-25(24(23)30)32-27(35-2)33-26(19)34-12-15-8-9-16(13-34)31-15;1-12-6-2-3-8-4-5-9(7-11)10-8;;/h1,4-7,10-11,15-16,31H,8-9,12-13H2,2H3;8-11H,2-7H2,1H3;1H3;/q;;-1;+1
• InChIKey: DYAGWMPTSVURSN-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 82.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	811.75
LogP ≤ 5	3.49
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': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of cesium;carbanide;4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-methoxyquinazoline;[5-(3-methylsulfanylpropyl)pyrrolidin-2-yl]methanol?

The IUPAC name of cesium;carbanide;4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-methoxyquinazoline;[5-(3-methylsulfanylpropyl)pyrrolidin-2-yl]methanol (CID 166080571) is cesium;carbanide;4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-methoxyquinazoline;[5-(3-methylsulfanylpropyl)pyrrolidin-2-yl]methanol.

What is the SMILES notation for cesium;carbanide;4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-methoxyquinazoline;[5-(3-methylsulfanylpropyl)pyrrolidin-2-yl]methanol?

The canonical SMILES for cesium;carbanide;4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-methoxyquinazoline;[5-(3-methylsulfanylpropyl)pyrrolidin-2-yl]methanol is C#Cc1c(F)ccc2cccc(-c3c(F)cc4c(N5CC6CCC(C5)N6)nc(OC)nc4c3F)c12.CSCCCC1CCC(CO)N1.[CH3-].[Cs+].

What is the InChIKey of cesium;carbanide;4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-methoxyquinazoline;[5-(3-methylsulfanylpropyl)pyrrolidin-2-yl]methanol?

The InChIKey is DYAGWMPTSVURSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F3N4O.C9H19NOS.CH3.Cs/c1-3-17-20(28)10-7-14-5-4-6-18(22(14)17)23-21(29)11-19-25(24(23)30)32-27(35-2)33-26(19)34-12-15-8-9-16(13-34)31-15;1-12-6-2-3-8-4-5-9(7-11)10-8;;/h1,4-7,10-11,15-16,31H,8-9,12-13H2,2H3;8-11H,2-7H2,1H3;1H3;/q;;-1;+1.

What are the key properties of cesium;carbanide;4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-methoxyquinazoline;[5-(3-methylsulfanylpropyl)pyrrolidin-2-yl]methanol?

cesium;carbanide;4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-methoxyquinazoline;[5-(3-methylsulfanylpropyl)pyrrolidin-2-yl]methanol has a molecular weight of 811.75 g/mol, XLogP of 3.49, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for cesium;carbanide;4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-6,8-difluoro-2-methoxyquinazoline;[5-(3-methylsulfanylpropyl)pyrrolidin-2-yl]methanol is sourced from PubChem (CID 166080571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).