3-[6-cyclopropyl-4-[4-fluoro-2-(5-methyl-1,3-oxazol-4-yl)phenyl]-2-pyridinyl]-6-[(2-methoxyethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one

C28H27FN6O3 — CID 172608633

About 3-[6-cyclopropyl-4-[4-fluoro-2-(5-methyl-1,3-oxazol-4-yl)phenyl]-2-pyridinyl]-6-[(2-methoxyethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one

3-[6-cyclopropyl-4-[4-fluoro-2-(5-methyl-1,3-oxazol-4-yl)phenyl]-2-pyridinyl]-6-[(2-methoxyethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 172608633) has the molecular formula C28H27FN6O3 and a molecular weight of 514.56 g/mol. Its IUPAC name is 3-[6-cyclopropyl-4-[4-fluoro-2-(5-methyl-1,3-oxazol-4-yl)phenyl]-2-pyridinyl]-6-[(2-methoxyethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[6-cyclopropyl-4-[4-fluoro-2-(5-methyl-1,3-oxazol-4-yl)phenyl]-2-pyridinyl]-6-[(2-methoxyethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
• PubChem CID: 172608633
• Molecular Formula: C28H27FN6O3
• Molecular Weight: 514.56 g/mol
• Exact Mass: 514.21
• IUPAC Name: 3-[6-cyclopropyl-4-[4-fluoro-2-(5-methyl-1,3-oxazol-4-yl)phenyl]-2-pyridinyl]-6-[(2-methoxyethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
• SMILES: COCCNCc1cc2ncn(-c3cc(-c4ccc(F)cc4-c4ncoc4C)cc(C4CC4)n3)c(=O)c2[nH]1
• InChI: InChI=1S/C28H27FN6O3/c1-16-26(32-15-38-16)22-11-19(29)5-6-21(22)18-9-23(17-3-4-17)34-25(10-18)35-14-31-24-12-20(13-30-7-8-37-2)33-27(24)28(35)36/h5-6,9-12,14-15,17,30,33H,3-4,7-8,13H2,1-2H3
• InChIKey: QGNMNQLBJYXBDA-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 110.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.56
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[6-cyclopropyl-4-[4-fluoro-2-(5-methyl-1,3-oxazol-4-yl)phenyl]-2-pyridinyl]-6-[(2-methoxyethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one?

The IUPAC name of 3-[6-cyclopropyl-4-[4-fluoro-2-(5-methyl-1,3-oxazol-4-yl)phenyl]-2-pyridinyl]-6-[(2-methoxyethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 172608633) is 3-[6-cyclopropyl-4-[4-fluoro-2-(5-methyl-1,3-oxazol-4-yl)phenyl]-2-pyridinyl]-6-[(2-methoxyethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one.

What is the SMILES notation for 3-[6-cyclopropyl-4-[4-fluoro-2-(5-methyl-1,3-oxazol-4-yl)phenyl]-2-pyridinyl]-6-[(2-methoxyethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one?

The canonical SMILES for 3-[6-cyclopropyl-4-[4-fluoro-2-(5-methyl-1,3-oxazol-4-yl)phenyl]-2-pyridinyl]-6-[(2-methoxyethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one is COCCNCc1cc2ncn(-c3cc(-c4ccc(F)cc4-c4ncoc4C)cc(C4CC4)n3)c(=O)c2[nH]1.

What is the InChIKey of 3-[6-cyclopropyl-4-[4-fluoro-2-(5-methyl-1,3-oxazol-4-yl)phenyl]-2-pyridinyl]-6-[(2-methoxyethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one?

The InChIKey is QGNMNQLBJYXBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O3/c1-16-26(32-15-38-16)22-11-19(29)5-6-21(22)18-9-23(17-3-4-17)34-25(10-18)35-14-31-24-12-20(13-30-7-8-37-2)33-27(24)28(35)36/h5-6,9-12,14-15,17,30,33H,3-4,7-8,13H2,1-2H3.

What are the key properties of 3-[6-cyclopropyl-4-[4-fluoro-2-(5-methyl-1,3-oxazol-4-yl)phenyl]-2-pyridinyl]-6-[(2-methoxyethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one?

3-[6-cyclopropyl-4-[4-fluoro-2-(5-methyl-1,3-oxazol-4-yl)phenyl]-2-pyridinyl]-6-[(2-methoxyethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 514.56 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-cyclopropyl-4-[4-fluoro-2-(5-methyl-1,3-oxazol-4-yl)phenyl]-2-pyridinyl]-6-[(2-methoxyethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 172608633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).