N-cyclopropyl-3-[3-[[1-[3-fluoro-2-[2-(2-hydroxyethylamino)ethoxy]phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide

C28H32FN5O4 — CID 66689413

About N-cyclopropyl-3-[3-[[1-[3-fluoro-2-[2-(2-hydroxyethylamino)ethoxy]phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide

N-cyclopropyl-3-[3-[[1-[3-fluoro-2-[2-(2-hydroxyethylamino)ethoxy]phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide (PubChem CID 66689413) has the molecular formula C28H32FN5O4 and a molecular weight of 521.59 g/mol. Its IUPAC name is N-cyclopropyl-3-[3-[[1-[3-fluoro-2-[2-(2-hydroxyethylamino)ethoxy]phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-cyclopropyl-3-[3-[[1-[3-fluoro-2-[2-(2-hydroxyethylamino)ethoxy]phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide
• PubChem CID: 66689413
• Molecular Formula: C28H32FN5O4
• Molecular Weight: 521.59 g/mol
• Exact Mass: 521.24
• IUPAC Name: N-cyclopropyl-3-[3-[[1-[3-fluoro-2-[2-(2-hydroxyethylamino)ethoxy]phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(NC2(c3cccc(F)c3OCCNCCO)CC2)c1=O
• InChI: InChI=1S/C28H32FN5O4/c1-18-5-6-19(26(36)32-20-7-8-20)17-23(18)34-14-11-31-25(27(34)37)33-28(9-10-28)21-3-2-4-22(29)24(21)38-16-13-30-12-15-35/h2-6,11,14,17,20,30,35H,7-10,12-13,15-16H2,1H3,(H,31,33)(H,32,36)
• InChIKey: DKPDSMZSSOHNOT-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 117.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.59
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	4
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 N-cyclopropyl-3-[3-[[1-[3-fluoro-2-[2-(2-hydroxyethylamino)ethoxy]phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide?

The IUPAC name of N-cyclopropyl-3-[3-[[1-[3-fluoro-2-[2-(2-hydroxyethylamino)ethoxy]phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide (CID 66689413) is N-cyclopropyl-3-[3-[[1-[3-fluoro-2-[2-(2-hydroxyethylamino)ethoxy]phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide.

What is the SMILES notation for N-cyclopropyl-3-[3-[[1-[3-fluoro-2-[2-(2-hydroxyethylamino)ethoxy]phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide?

The canonical SMILES for N-cyclopropyl-3-[3-[[1-[3-fluoro-2-[2-(2-hydroxyethylamino)ethoxy]phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide is Cc1ccc(C(=O)NC2CC2)cc1-n1ccnc(NC2(c3cccc(F)c3OCCNCCO)CC2)c1=O.

What is the InChIKey of N-cyclopropyl-3-[3-[[1-[3-fluoro-2-[2-(2-hydroxyethylamino)ethoxy]phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide?

The InChIKey is DKPDSMZSSOHNOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O4/c1-18-5-6-19(26(36)32-20-7-8-20)17-23(18)34-14-11-31-25(27(34)37)33-28(9-10-28)21-3-2-4-22(29)24(21)38-16-13-30-12-15-35/h2-6,11,14,17,20,30,35H,7-10,12-13,15-16H2,1H3,(H,31,33)(H,32,36).

What are the key properties of N-cyclopropyl-3-[3-[[1-[3-fluoro-2-[2-(2-hydroxyethylamino)ethoxy]phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide?

N-cyclopropyl-3-[3-[[1-[3-fluoro-2-[2-(2-hydroxyethylamino)ethoxy]phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide has a molecular weight of 521.59 g/mol, XLogP of 2.63, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclopropyl-3-[3-[[1-[3-fluoro-2-[2-(2-hydroxyethylamino)ethoxy]phenyl]cyclopropyl]amino]-2-oxopyrazin-1-yl]-4-methylbenzamide is sourced from PubChem (CID 66689413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).