N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-N-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide

C33H32FN7O4 — CID 123356586

About N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-N-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide

N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-N-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide (PubChem CID 123356586) has the molecular formula C33H32FN7O4 and a molecular weight of 609.66 g/mol. Its IUPAC name is N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-N-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide.

Molecular Properties

• Compound Name: N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-N-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide
• PubChem CID: 123356586
• Molecular Formula: C33H32FN7O4
• Molecular Weight: 609.66 g/mol
• Exact Mass: 609.25
• IUPAC Name: N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-N-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide
• SMILES: CN(C(=O)C=CCN(C)[C@H]1CCOC1)c1cccc(-n2c(=O)n(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)ncnc32)c1
• InChI: InChI=1S/C33H32FN7O4/c1-38(26-15-17-44-20-26)16-5-10-29(42)39(2)24-7-4-8-25(19-24)41-32-30(31(35)36-21-37-32)40(33(41)43)23-11-13-27(14-12-23)45-28-9-3-6-22(34)18-28/h3-14,18-19,21,26H,15-17,20H2,1-2H3,(H2,35,36,37)/t26-/m0/s1
• InChIKey: QBRDDKJMMGMKHJ-SANMLTNESA-N
• XLogP: 4.32
• TPSA: 120.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	609.66
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-N-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide?

The IUPAC name of N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-N-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide (CID 123356586) is N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-N-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide.

What is the SMILES notation for N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-N-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide?

The canonical SMILES for N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-N-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide is CN(C(=O)C=CCN(C)[C@H]1CCOC1)c1cccc(-n2c(=O)n(-c3ccc(Oc4cccc(F)c4)cc3)c3c(N)ncnc32)c1.

What is the InChIKey of N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-N-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide?

The InChIKey is QBRDDKJMMGMKHJ-SANMLTNESA-N. The full InChI is InChI=1S/C33H32FN7O4/c1-38(26-15-17-44-20-26)16-5-10-29(42)39(2)24-7-4-8-25(19-24)41-32-30(31(35)36-21-37-32)40(33(41)43)23-11-13-27(14-12-23)45-28-9-3-6-22(34)18-28/h3-14,18-19,21,26H,15-17,20H2,1-2H3,(H2,35,36,37)/t26-/m0/s1.

What are the key properties of N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-N-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide?

N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-N-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide has a molecular weight of 609.66 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[6-amino-7-[4-(3-fluorophenoxy)phenyl]-8-oxopurin-9-yl]phenyl]-N-methyl-4-[methyl-[(3S)-oxolan-3-yl]amino]but-2-enamide is sourced from PubChem (CID 123356586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).