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

C28H30F3N5O3 — CID 58234594

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

4-amino-2-(2-methoxyethoxy)-7-[[4-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 58234594) has the molecular formula C28H30F3N5O3 and a molecular weight of 541.57 g/mol. Its IUPAC name is 4-amino-2-(2-methoxyethoxy)-7-[[4-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-amino-2-(2-methoxyethoxy)-7-[[4-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 58234594
• Molecular Formula: C28H30F3N5O3
• Molecular Weight: 541.57 g/mol
• Exact Mass: 541.23
• IUPAC Name: 4-amino-2-(2-methoxyethoxy)-7-[[4-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: COCCOc1nc(N)c2c(n1)N(Cc1ccc(-c3cc(CN4CCCC4)cc(C(F)(F)F)c3)cc1)C(=O)C2
• InChI: InChI=1S/C28H30F3N5O3/c1-38-10-11-39-27-33-25(32)23-15-24(37)36(26(23)34-27)17-18-4-6-20(7-5-18)21-12-19(16-35-8-2-3-9-35)13-22(14-21)28(29,30)31/h4-7,12-14H,2-3,8-11,15-17H2,1H3,(H2,32,33,34)
• InChIKey: VEGXKTMTVSFIRX-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 93.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.57
LogP ≤ 5	4.45
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-2-(2-methoxyethoxy)-7-[[4-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 4-amino-2-(2-methoxyethoxy)-7-[[4-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one (CID 58234594) is 4-amino-2-(2-methoxyethoxy)-7-[[4-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one.

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

The canonical SMILES for 4-amino-2-(2-methoxyethoxy)-7-[[4-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is COCCOc1nc(N)c2c(n1)N(Cc1ccc(-c3cc(CN4CCCC4)cc(C(F)(F)F)c3)cc1)C(=O)C2.

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

The InChIKey is VEGXKTMTVSFIRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O3/c1-38-10-11-39-27-33-25(32)23-15-24(37)36(26(23)34-27)17-18-4-6-20(7-5-18)21-12-19(16-35-8-2-3-9-35)13-22(14-21)28(29,30)31/h4-7,12-14H,2-3,8-11,15-17H2,1H3,(H2,32,33,34).

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

4-amino-2-(2-methoxyethoxy)-7-[[4-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 541.57 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-(2-methoxyethoxy)-7-[[4-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]phenyl]methyl]-5H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 58234594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).