4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-(thiomorpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C35H34F3N5O2S — CID 170926369

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-(thiomorpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-(thiomorpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 170926369) has the molecular formula C35H34F3N5O2S and a molecular weight of 645.75 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-(thiomorpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-(thiomorpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 170926369
• Molecular Formula: C35H34F3N5O2S
• Molecular Weight: 645.75 g/mol
• Exact Mass: 645.24
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-(thiomorpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(F)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCSCC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C35H34F3N5O2S/c1-2-24-27(36)6-3-20-13-23(44)14-25(29(20)24)30-28(37)15-26-32(31(30)38)40-34(41-33(26)43-16-21-4-5-22(17-43)39-21)45-19-35(7-8-35)18-42-9-11-46-12-10-42/h1,3,6,13-15,21-22,39,44H,4-5,7-12,16-19H2
• InChIKey: JWTJEHNSUAAUBX-UHFFFAOYSA-N
• XLogP: 5.70
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.75
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-(thiomorpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-(thiomorpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 170926369) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-(thiomorpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-(thiomorpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-(thiomorpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3c(F)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCSCC6)CC5)nc4c3F)c12.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-(thiomorpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is JWTJEHNSUAAUBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H34F3N5O2S/c1-2-24-27(36)6-3-20-13-23(44)14-25(29(20)24)30-28(37)15-26-32(31(30)38)40-34(41-33(26)43-16-21-4-5-22(17-43)39-21)45-19-35(7-8-35)18-42-9-11-46-12-10-42/h1,3,6,13-15,21-22,39,44H,4-5,7-12,16-19H2.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-(thiomorpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-(thiomorpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 645.75 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-6,8-difluoro-2-[[1-(thiomorpholin-4-ylmethyl)cyclopropyl]methoxy]quinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 170926369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).