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

C27H30FN5O3 — CID 58234478

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

4-amino-7-[[3-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58234478) has the molecular formula C27H30FN5O3 and a molecular weight of 491.57 g/mol. Its IUPAC name is 4-amino-7-[[3-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-amino-7-[[3-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 58234478
• Molecular Formula: C27H30FN5O3
• Molecular Weight: 491.57 g/mol
• Exact Mass: 491.23
• IUPAC Name: 4-amino-7-[[3-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: COCCOc1nc(N)c2c(n1)N(Cc1ccc(-c3ccc(CN4CCCC4)cc3)c(F)c1)C(=O)C2
• InChI: InChI=1S/C27H30FN5O3/c1-35-12-13-36-27-30-25(29)22-15-24(34)33(26(22)31-27)17-19-6-9-21(23(28)14-19)20-7-4-18(5-8-20)16-32-10-2-3-11-32/h4-9,14H,2-3,10-13,15-17H2,1H3,(H2,29,30,31)
• InChIKey: KYQHNNDJPQVCFP-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 93.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.57
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-amino-7-[[3-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 58234478) is 4-amino-7-[[3-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one.

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

The canonical SMILES for 4-amino-7-[[3-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one is COCCOc1nc(N)c2c(n1)N(Cc1ccc(-c3ccc(CN4CCCC4)cc3)c(F)c1)C(=O)C2.

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

The InChIKey is KYQHNNDJPQVCFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FN5O3/c1-35-12-13-36-27-30-25(29)22-15-24(34)33(26(22)31-27)17-19-6-9-21(23(28)14-19)20-7-4-18(5-8-20)16-32-10-2-3-11-32/h4-9,14H,2-3,10-13,15-17H2,1H3,(H2,29,30,31).

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

4-amino-7-[[3-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 491.57 g/mol, XLogP of 3.58, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-7-[[3-fluoro-4-[4-(pyrrolidin-1-ylmethyl)phenyl]phenyl]methyl]-2-(2-methoxyethoxy)-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58234478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).