3-[6-cyclopropyl-4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-2-pyridinyl]-6-[(2-methoxyethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one

C28H27F3N6O3 — CID 172580938

About 3-[6-cyclopropyl-4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-2-pyridinyl]-6-[(2-methoxyethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one

3-[6-cyclopropyl-4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-2-pyridinyl]-6-[(2-methoxyethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 172580938) has the molecular formula C28H27F3N6O3 and a molecular weight of 552.56 g/mol. Its IUPAC name is 3-[6-cyclopropyl-4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-2-pyridinyl]-6-[(2-methoxyethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-[6-cyclopropyl-4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-2-pyridinyl]-6-[(2-methoxyethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
• PubChem CID: 172580938
• Molecular Formula: C28H27F3N6O3
• Molecular Weight: 552.56 g/mol
• Exact Mass: 552.21
• IUPAC Name: 3-[6-cyclopropyl-4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-2-pyridinyl]-6-[(2-methoxyethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one
• SMILES: COCCNCc1cc2ncn(-c3cc(-c4ccc(F)cc4C(=O)N4CC(F)(F)C4)cc(C4CC4)n3)c(=O)c2[nH]1
• InChI: InChI=1S/C28H27F3N6O3/c1-40-7-6-32-12-19-11-23-25(34-19)27(39)37(15-33-23)24-9-17(8-22(35-24)16-2-3-16)20-5-4-18(29)10-21(20)26(38)36-13-28(30,31)14-36/h4-5,8-11,15-16,32,34H,2-3,6-7,12-14H2,1H3
• InChIKey: IJGIVXJCIHSTKL-UHFFFAOYSA-N
• XLogP: 3.62
• TPSA: 105.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.56
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
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 3-[6-cyclopropyl-4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-2-pyridinyl]-6-[(2-methoxyethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one?

The IUPAC name of 3-[6-cyclopropyl-4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-2-pyridinyl]-6-[(2-methoxyethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one (CID 172580938) is 3-[6-cyclopropyl-4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-2-pyridinyl]-6-[(2-methoxyethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one.

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

The canonical SMILES for 3-[6-cyclopropyl-4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-2-pyridinyl]-6-[(2-methoxyethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one is COCCNCc1cc2ncn(-c3cc(-c4ccc(F)cc4C(=O)N4CC(F)(F)C4)cc(C4CC4)n3)c(=O)c2[nH]1.

What is the InChIKey of 3-[6-cyclopropyl-4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-2-pyridinyl]-6-[(2-methoxyethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one?

The InChIKey is IJGIVXJCIHSTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O3/c1-40-7-6-32-12-19-11-23-25(34-19)27(39)37(15-33-23)24-9-17(8-22(35-24)16-2-3-16)20-5-4-18(29)10-21(20)26(38)36-13-28(30,31)14-36/h4-5,8-11,15-16,32,34H,2-3,6-7,12-14H2,1H3.

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

3-[6-cyclopropyl-4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-2-pyridinyl]-6-[(2-methoxyethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 552.56 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-cyclopropyl-4-[2-(3,3-difluoroazetidine-1-carbonyl)-4-fluorophenyl]-2-pyridinyl]-6-[(2-methoxyethylamino)methyl]-5H-pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 172580938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).