4-[2-[[1-(azetidin-1-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C37H39F2N5O2 — CID 170676547

About 4-[2-[[1-(azetidin-1-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[2-[[1-(azetidin-1-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 170676547) has the molecular formula C37H39F2N5O2 and a molecular weight of 623.75 g/mol. Its IUPAC name is 4-[2-[[1-(azetidin-1-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[2-[[1-(azetidin-1-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 170676547
• Molecular Formula: C37H39F2N5O2
• Molecular Weight: 623.75 g/mol
• Exact Mass: 623.31
• IUPAC Name: 4-[2-[[1-(azetidin-1-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(C(C)C)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C37H39F2N5O2/c1-4-26-30(38)9-6-22-14-25(45)15-28(31(22)26)32-27(21(2)3)16-29-34(33(32)39)41-36(46-20-37(10-11-37)19-43-12-5-13-43)42-35(29)44-17-23-7-8-24(18-44)40-23/h1,6,9,14-16,21,23-24,40,45H,5,7-8,10-13,17-20H2,2-3H3
• InChIKey: MFJVZPLEXQVFJE-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 73.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.75
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[2-[[1-(azetidin-1-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 170676547) is 4-[2-[[1-(azetidin-1-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

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

The canonical SMILES for 4-[2-[[1-(azetidin-1-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3c(C(C)C)cc4c(N5CC6CCC(C5)N6)nc(OCC5(CN6CCC6)CC5)nc4c3F)c12.

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

The InChIKey is MFJVZPLEXQVFJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F2N5O2/c1-4-26-30(38)9-6-22-14-25(45)15-28(31(22)26)32-27(21(2)3)16-29-34(33(32)39)41-36(46-20-37(10-11-37)19-43-12-5-13-43)42-35(29)44-17-23-7-8-24(18-44)40-23/h1,6,9,14-16,21,23-24,40,45H,5,7-8,10-13,17-20H2,2-3H3.

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

4-[2-[[1-(azetidin-1-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 623.75 g/mol, XLogP of 6.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[1-(azetidin-1-ylmethyl)cyclopropyl]methoxy]-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-6-propan-2-ylquinazolin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 170676547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).