2-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione

C27H25F2N5O3 — CID 90052313

About 2-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione

2-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione (PubChem CID 90052313) has the molecular formula C27H25F2N5O3 and a molecular weight of 505.53 g/mol. Its IUPAC name is 2-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione
• PubChem CID: 90052313
• Molecular Formula: C27H25F2N5O3
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.19
• IUPAC Name: 2-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione
• SMILES: COc1ccc(Nc2ncc(C#CCCCN3C(=O)c4ccccc4C3=O)c(NCCCF)n2)cc1F
• InChI: InChI=1S/C27H25F2N5O3/c1-37-23-12-11-19(16-22(23)29)32-27-31-17-18(24(33-27)30-14-7-13-28)8-3-2-6-15-34-25(35)20-9-4-5-10-21(20)26(34)36/h4-5,9-12,16-17H,2,6-7,13-15H2,1H3,(H2,30,31,32,33)
• InChIKey: IYRYSPJJPYILPD-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 96.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione?

The IUPAC name of 2-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione (CID 90052313) is 2-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione?

The canonical SMILES for 2-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione is COc1ccc(Nc2ncc(C#CCCCN3C(=O)c4ccccc4C3=O)c(NCCCF)n2)cc1F.

What is the InChIKey of 2-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione?

The InChIKey is IYRYSPJJPYILPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F2N5O3/c1-37-23-12-11-19(16-22(23)29)32-27-31-17-18(24(33-27)30-14-7-13-28)8-3-2-6-15-34-25(35)20-9-4-5-10-21(20)26(34)36/h4-5,9-12,16-17H,2,6-7,13-15H2,1H3,(H2,30,31,32,33).

What are the key properties of 2-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione?

2-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione has a molecular weight of 505.53 g/mol, XLogP of 4.57, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-(3-fluoro-4-methoxyanilino)-4-(3-fluoropropylamino)pyrimidin-5-yl]pent-4-ynyl]isoindole-1,3-dione is sourced from PubChem (CID 90052313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).