(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione

C25H25FN6O5 — CID 46199505

About (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione

(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione (PubChem CID 46199505) has the molecular formula C25H25FN6O5 and a molecular weight of 508.51 g/mol. Its IUPAC name is (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione.

Molecular Properties

• Compound Name: (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione
• PubChem CID: 46199505
• Molecular Formula: C25H25FN6O5
• Molecular Weight: 508.51 g/mol
• Exact Mass: 508.19
• IUPAC Name: (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione
• SMILES: COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(N5CCN(C)CC5)ccc4o3)NC(=O)NC1=O)C2
• InChI: InChI=1S/C25H25FN6O5/c1-30-7-9-31(10-8-30)19-6-5-16-15(27-19)11-18(37-16)25(23(34)28-24(35)29-25)13-32-12-14-3-4-17(36-2)21(26)20(14)22(32)33/h3-6,11H,7-10,12-13H2,1-2H3,(H2,28,29,34,35)/t25-/m0/s1
• InChIKey: FNXRKNMCXRMQBM-VWLOTQADSA-N
• XLogP: 1.42
• TPSA: 120.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.51
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione?

The IUPAC name of (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione (CID 46199505) is (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione.

What is the SMILES notation for (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione?

The canonical SMILES for (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione is COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(N5CCN(C)CC5)ccc4o3)NC(=O)NC1=O)C2.

What is the InChIKey of (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione?

The InChIKey is FNXRKNMCXRMQBM-VWLOTQADSA-N. The full InChI is InChI=1S/C25H25FN6O5/c1-30-7-9-31(10-8-30)19-6-5-16-15(27-19)11-18(37-16)25(23(34)28-24(35)29-25)13-32-12-14-3-4-17(36-2)21(26)20(14)22(32)33/h3-6,11H,7-10,12-13H2,1-2H3,(H2,28,29,34,35)/t25-/m0/s1.

What are the key properties of (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione?

(5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione has a molecular weight of 508.51 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[5-(4-methylpiperazin-1-yl)furo[3,2-b]pyridin-2-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 46199505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).