4-[9-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[3-(dimethylamino)azetidin-1-yl]-5-fluoro-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C33H32F2N8O — CID 171792574

About 4-[9-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[3-(dimethylamino)azetidin-1-yl]-5-fluoro-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[9-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[3-(dimethylamino)azetidin-1-yl]-5-fluoro-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 171792574) has the molecular formula C33H32F2N8O and a molecular weight of 594.67 g/mol. Its IUPAC name is 4-[9-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[3-(dimethylamino)azetidin-1-yl]-5-fluoro-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[9-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[3-(dimethylamino)azetidin-1-yl]-5-fluoro-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 171792574
• Molecular Formula: C33H32F2N8O
• Molecular Weight: 594.67 g/mol
• Exact Mass: 594.27
• IUPAC Name: 4-[9-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[3-(dimethylamino)azetidin-1-yl]-5-fluoro-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4nc(N5CC(N(C)C)C5)nc(N5C[C@H]6CC[C@@H](C5)N6)c4c4cn(C)nc34)c12
• InChI: InChI=1S/C33H32F2N8O/c1-5-22-25(34)9-6-17-10-21(44)11-23(26(17)22)27-29(35)31-28(24-16-41(4)39-30(24)27)32(42-12-18-7-8-19(13-42)36-18)38-33(37-31)43-14-20(15-43)40(2)3/h1,6,9-11,16,18-20,36,44H,7-8,12-15H2,2-4H3/t18-,19+
• InChIKey: ZHBAZIKNFQEFHR-KDURUIRLSA-N
• XLogP: 3.99
• TPSA: 85.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.67
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[9-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[3-(dimethylamino)azetidin-1-yl]-5-fluoro-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[9-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[3-(dimethylamino)azetidin-1-yl]-5-fluoro-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 171792574) is 4-[9-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[3-(dimethylamino)azetidin-1-yl]-5-fluoro-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[9-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[3-(dimethylamino)azetidin-1-yl]-5-fluoro-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[9-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[3-(dimethylamino)azetidin-1-yl]-5-fluoro-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4nc(N5CC(N(C)C)C5)nc(N5C[C@H]6CC[C@@H](C5)N6)c4c4cn(C)nc34)c12.

What is the InChIKey of 4-[9-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[3-(dimethylamino)azetidin-1-yl]-5-fluoro-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is ZHBAZIKNFQEFHR-KDURUIRLSA-N. The full InChI is InChI=1S/C33H32F2N8O/c1-5-22-25(34)9-6-17-10-21(44)11-23(26(17)22)27-29(35)31-28(24-16-41(4)39-30(24)27)32(42-12-18-7-8-19(13-42)36-18)38-33(37-31)43-14-20(15-43)40(2)3/h1,6,9-11,16,18-20,36,44H,7-8,12-15H2,2-4H3/t18-,19+.

What are the key properties of 4-[9-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[3-(dimethylamino)azetidin-1-yl]-5-fluoro-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[9-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[3-(dimethylamino)azetidin-1-yl]-5-fluoro-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 594.67 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-7-[3-(dimethylamino)azetidin-1-yl]-5-fluoro-2-methylpyrazolo[4,3-f]quinazolin-4-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 171792574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).