2-[[2-[3-[3-[4-[[2-[3-[3-(4-amino-3-fluorophenyl)pyrazin-2-yl]azetidin-1-yl]quinazolin-4-yl]methyl]phenyl]pyrazin-2-yl]azetidin-1-yl]quinazolin-4-yl]methyl]-6-[3-(1-quinazolin-2-ylazetidin-3-yl)pyrazin-2-yl]isoquinolin-1-one

C68H52FN17O — CID 123403857

About 2-[[2-[3-[3-[4-[[2-[3-[3-(4-amino-3-fluorophenyl)pyrazin-2-yl]azetidin-1-yl]quinazolin-4-yl]methyl]phenyl]pyrazin-2-yl]azetidin-1-yl]quinazolin-4-yl]methyl]-6-[3-(1-quinazolin-2-ylazetidin-3-yl)pyrazin-2-yl]isoquinolin-1-one

2-[[2-[3-[3-[4-[[2-[3-[3-(4-amino-3-fluorophenyl)pyrazin-2-yl]azetidin-1-yl]quinazolin-4-yl]methyl]phenyl]pyrazin-2-yl]azetidin-1-yl]quinazolin-4-yl]methyl]-6-[3-(1-quinazolin-2-ylazetidin-3-yl)pyrazin-2-yl]isoquinolin-1-one (PubChem CID 123403857) has the molecular formula C68H52FN17O and a molecular weight of 1142.28 g/mol. Its IUPAC name is 2-[[2-[3-[3-[4-[[2-[3-[3-(4-amino-3-fluorophenyl)pyrazin-2-yl]azetidin-1-yl]quinazolin-4-yl]methyl]phenyl]pyrazin-2-yl]azetidin-1-yl]quinazolin-4-yl]methyl]-6-[3-(1-quinazolin-2-ylazetidin-3-yl)pyrazin-2-yl]isoquinolin-1-one.

Molecular Properties

• Compound Name: 2-[[2-[3-[3-[4-[[2-[3-[3-(4-amino-3-fluorophenyl)pyrazin-2-yl]azetidin-1-yl]quinazolin-4-yl]methyl]phenyl]pyrazin-2-yl]azetidin-1-yl]quinazolin-4-yl]methyl]-6-[3-(1-quinazolin-2-ylazetidin-3-yl)pyrazin-2-yl]isoquinolin-1-one
• PubChem CID: 123403857
• Molecular Formula: C68H52FN17O
• Molecular Weight: 1142.28 g/mol
• Exact Mass: 1141.45
• IUPAC Name: 2-[[2-[3-[3-[4-[[2-[3-[3-(4-amino-3-fluorophenyl)pyrazin-2-yl]azetidin-1-yl]quinazolin-4-yl]methyl]phenyl]pyrazin-2-yl]azetidin-1-yl]quinazolin-4-yl]methyl]-6-[3-(1-quinazolin-2-ylazetidin-3-yl)pyrazin-2-yl]isoquinolin-1-one
• SMILES: Nc1ccc(-c2nccnc2C2CN(c3nc(Cc4ccc(-c5nccnc5C5CN(c6nc(Cn7ccc8cc(-c9nccnc9C9CN(c%10ncc%11ccccc%11n%10)C9)ccc8c7=O)c7ccccc7n6)C5)cc4)c4ccccc4n3)C2)cc1F
• InChI: InChI=1S/C68H52FN17O/c69-52-31-44(18-20-53(52)70)61-64(76-27-24-73-61)48-37-85(38-48)67-79-55-11-5-2-8-50(55)57(81-67)29-40-13-15-41(16-14-40)59-62(74-25-22-71-59)47-35-86(36-47)68-80-56-12-6-3-9-51(56)58(82-68)39-83-28-21-42-30-43(17-19-49(42)65(83)87)60-63(75-26-23-72-60)46-33-84(34-46)66-77-32-45-7-1-4-10-54(45)78-66/h1-28,30-32,46-48H,29,33-39,70H2
• InChIKey: WNEIPTSWYJIHJU-UHFFFAOYSA-N
• XLogP: 10.37
• TPSA: 212.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1142.28
LogP ≤ 5	10.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[3-[3-[4-[[2-[3-[3-(4-amino-3-fluorophenyl)pyrazin-2-yl]azetidin-1-yl]quinazolin-4-yl]methyl]phenyl]pyrazin-2-yl]azetidin-1-yl]quinazolin-4-yl]methyl]-6-[3-(1-quinazolin-2-ylazetidin-3-yl)pyrazin-2-yl]isoquinolin-1-one?

The IUPAC name of 2-[[2-[3-[3-[4-[[2-[3-[3-(4-amino-3-fluorophenyl)pyrazin-2-yl]azetidin-1-yl]quinazolin-4-yl]methyl]phenyl]pyrazin-2-yl]azetidin-1-yl]quinazolin-4-yl]methyl]-6-[3-(1-quinazolin-2-ylazetidin-3-yl)pyrazin-2-yl]isoquinolin-1-one (CID 123403857) is 2-[[2-[3-[3-[4-[[2-[3-[3-(4-amino-3-fluorophenyl)pyrazin-2-yl]azetidin-1-yl]quinazolin-4-yl]methyl]phenyl]pyrazin-2-yl]azetidin-1-yl]quinazolin-4-yl]methyl]-6-[3-(1-quinazolin-2-ylazetidin-3-yl)pyrazin-2-yl]isoquinolin-1-one.

What is the SMILES notation for 2-[[2-[3-[3-[4-[[2-[3-[3-(4-amino-3-fluorophenyl)pyrazin-2-yl]azetidin-1-yl]quinazolin-4-yl]methyl]phenyl]pyrazin-2-yl]azetidin-1-yl]quinazolin-4-yl]methyl]-6-[3-(1-quinazolin-2-ylazetidin-3-yl)pyrazin-2-yl]isoquinolin-1-one?

The canonical SMILES for 2-[[2-[3-[3-[4-[[2-[3-[3-(4-amino-3-fluorophenyl)pyrazin-2-yl]azetidin-1-yl]quinazolin-4-yl]methyl]phenyl]pyrazin-2-yl]azetidin-1-yl]quinazolin-4-yl]methyl]-6-[3-(1-quinazolin-2-ylazetidin-3-yl)pyrazin-2-yl]isoquinolin-1-one is Nc1ccc(-c2nccnc2C2CN(c3nc(Cc4ccc(-c5nccnc5C5CN(c6nc(Cn7ccc8cc(-c9nccnc9C9CN(c%10ncc%11ccccc%11n%10)C9)ccc8c7=O)c7ccccc7n6)C5)cc4)c4ccccc4n3)C2)cc1F.

What is the InChIKey of 2-[[2-[3-[3-[4-[[2-[3-[3-(4-amino-3-fluorophenyl)pyrazin-2-yl]azetidin-1-yl]quinazolin-4-yl]methyl]phenyl]pyrazin-2-yl]azetidin-1-yl]quinazolin-4-yl]methyl]-6-[3-(1-quinazolin-2-ylazetidin-3-yl)pyrazin-2-yl]isoquinolin-1-one?

The InChIKey is WNEIPTSWYJIHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H52FN17O/c69-52-31-44(18-20-53(52)70)61-64(76-27-24-73-61)48-37-85(38-48)67-79-55-11-5-2-8-50(55)57(81-67)29-40-13-15-41(16-14-40)59-62(74-25-22-71-59)47-35-86(36-47)68-80-56-12-6-3-9-51(56)58(82-68)39-83-28-21-42-30-43(17-19-49(42)65(83)87)60-63(75-26-23-72-60)46-33-84(34-46)66-77-32-45-7-1-4-10-54(45)78-66/h1-28,30-32,46-48H,29,33-39,70H2.

What are the key properties of 2-[[2-[3-[3-[4-[[2-[3-[3-(4-amino-3-fluorophenyl)pyrazin-2-yl]azetidin-1-yl]quinazolin-4-yl]methyl]phenyl]pyrazin-2-yl]azetidin-1-yl]quinazolin-4-yl]methyl]-6-[3-(1-quinazolin-2-ylazetidin-3-yl)pyrazin-2-yl]isoquinolin-1-one?

2-[[2-[3-[3-[4-[[2-[3-[3-(4-amino-3-fluorophenyl)pyrazin-2-yl]azetidin-1-yl]quinazolin-4-yl]methyl]phenyl]pyrazin-2-yl]azetidin-1-yl]quinazolin-4-yl]methyl]-6-[3-(1-quinazolin-2-ylazetidin-3-yl)pyrazin-2-yl]isoquinolin-1-one has a molecular weight of 1142.28 g/mol, XLogP of 10.37, 13 rotatable bonds, 1 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[3-[3-[4-[[2-[3-[3-(4-amino-3-fluorophenyl)pyrazin-2-yl]azetidin-1-yl]quinazolin-4-yl]methyl]phenyl]pyrazin-2-yl]azetidin-1-yl]quinazolin-4-yl]methyl]-6-[3-(1-quinazolin-2-ylazetidin-3-yl)pyrazin-2-yl]isoquinolin-1-one is sourced from PubChem (CID 123403857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).