4-amino-2-butoxy-7-[[4-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

C28H32FN5O2 — CID 58234611

About 4-amino-2-butoxy-7-[[4-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one

4-amino-2-butoxy-7-[[4-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58234611) has the molecular formula C28H32FN5O2 and a molecular weight of 489.60 g/mol. Its IUPAC name is 4-amino-2-butoxy-7-[[4-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-amino-2-butoxy-7-[[4-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 58234611
• Molecular Formula: C28H32FN5O2
• Molecular Weight: 489.60 g/mol
• Exact Mass: 489.25
• IUPAC Name: 4-amino-2-butoxy-7-[[4-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CCCCOc1nc(N)c2c(n1)N(Cc1ccc(-c3ccc(CN4CCCC4)c(F)c3)cc1)C(=O)C2
• InChI: InChI=1S/C28H32FN5O2/c1-2-3-14-36-28-31-26(30)23-16-25(35)34(27(23)32-28)17-19-6-8-20(9-7-19)21-10-11-22(24(29)15-21)18-33-12-4-5-13-33/h6-11,15H,2-5,12-14,16-18H2,1H3,(H2,30,31,32)
• InChIKey: LKXUGRQYHLYIPT-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 84.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.60
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-butoxy-7-[[4-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 4-amino-2-butoxy-7-[[4-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 58234611) is 4-amino-2-butoxy-7-[[4-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 4-amino-2-butoxy-7-[[4-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 4-amino-2-butoxy-7-[[4-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is CCCCOc1nc(N)c2c(n1)N(Cc1ccc(-c3ccc(CN4CCCC4)c(F)c3)cc1)C(=O)C2.

What is the InChIKey of 4-amino-2-butoxy-7-[[4-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is LKXUGRQYHLYIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O2/c1-2-3-14-36-28-31-26(30)23-16-25(35)34(27(23)32-28)17-19-6-8-20(9-7-19)21-10-11-22(24(29)15-21)18-33-12-4-5-13-33/h6-11,15H,2-5,12-14,16-18H2,1H3,(H2,30,31,32).

What are the key properties of 4-amino-2-butoxy-7-[[4-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

4-amino-2-butoxy-7-[[4-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 489.60 g/mol, XLogP of 4.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-butoxy-7-[[4-[3-fluoro-4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58234611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).