3-[(2S)-1-methoxypropan-2-yl]oxy-5-[2-[3-[2-(2-methylimidazol-1-yl)ethylamino]phenyl]ethynyl]-N-(1-methylpyrazol-3-yl)benzamide

C29H32N6O3 — CID 122177989

About 3-[(2S)-1-methoxypropan-2-yl]oxy-5-[2-[3-[2-(2-methylimidazol-1-yl)ethylamino]phenyl]ethynyl]-N-(1-methylpyrazol-3-yl)benzamide

3-[(2S)-1-methoxypropan-2-yl]oxy-5-[2-[3-[2-(2-methylimidazol-1-yl)ethylamino]phenyl]ethynyl]-N-(1-methylpyrazol-3-yl)benzamide (PubChem CID 122177989) has the molecular formula C29H32N6O3 and a molecular weight of 512.61 g/mol. Its IUPAC name is 3-[(2S)-1-methoxypropan-2-yl]oxy-5-[2-[3-[2-(2-methylimidazol-1-yl)ethylamino]phenyl]ethynyl]-N-(1-methylpyrazol-3-yl)benzamide.

Molecular Properties

• Compound Name: 3-[(2S)-1-methoxypropan-2-yl]oxy-5-[2-[3-[2-(2-methylimidazol-1-yl)ethylamino]phenyl]ethynyl]-N-(1-methylpyrazol-3-yl)benzamide
• PubChem CID: 122177989
• Molecular Formula: C29H32N6O3
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.25
• IUPAC Name: 3-[(2S)-1-methoxypropan-2-yl]oxy-5-[2-[3-[2-(2-methylimidazol-1-yl)ethylamino]phenyl]ethynyl]-N-(1-methylpyrazol-3-yl)benzamide
• SMILES: COC[C@H](C)Oc1cc(C#Cc2cccc(NCCn3ccnc3C)c2)cc(C(=O)Nc2ccn(C)n2)c1
• InChI: InChI=1S/C29H32N6O3/c1-21(20-37-4)38-27-18-24(16-25(19-27)29(36)32-28-10-13-34(3)33-28)9-8-23-6-5-7-26(17-23)31-12-15-35-14-11-30-22(35)2/h5-7,10-11,13-14,16-19,21,31H,12,15,20H2,1-4H3,(H,32,33,36)/t21-/m0/s1
• InChIKey: PHPGEFZFXQKVHC-NRFANRHFSA-N
• XLogP: 4.10
• TPSA: 95.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-methoxypropan-2-yl]oxy-5-[2-[3-[2-(2-methylimidazol-1-yl)ethylamino]phenyl]ethynyl]-N-(1-methylpyrazol-3-yl)benzamide?

The IUPAC name of 3-[(2S)-1-methoxypropan-2-yl]oxy-5-[2-[3-[2-(2-methylimidazol-1-yl)ethylamino]phenyl]ethynyl]-N-(1-methylpyrazol-3-yl)benzamide (CID 122177989) is 3-[(2S)-1-methoxypropan-2-yl]oxy-5-[2-[3-[2-(2-methylimidazol-1-yl)ethylamino]phenyl]ethynyl]-N-(1-methylpyrazol-3-yl)benzamide.

What is the SMILES notation for 3-[(2S)-1-methoxypropan-2-yl]oxy-5-[2-[3-[2-(2-methylimidazol-1-yl)ethylamino]phenyl]ethynyl]-N-(1-methylpyrazol-3-yl)benzamide?

The canonical SMILES for 3-[(2S)-1-methoxypropan-2-yl]oxy-5-[2-[3-[2-(2-methylimidazol-1-yl)ethylamino]phenyl]ethynyl]-N-(1-methylpyrazol-3-yl)benzamide is COC[C@H](C)Oc1cc(C#Cc2cccc(NCCn3ccnc3C)c2)cc(C(=O)Nc2ccn(C)n2)c1.

What is the InChIKey of 3-[(2S)-1-methoxypropan-2-yl]oxy-5-[2-[3-[2-(2-methylimidazol-1-yl)ethylamino]phenyl]ethynyl]-N-(1-methylpyrazol-3-yl)benzamide?

The InChIKey is PHPGEFZFXQKVHC-NRFANRHFSA-N. The full InChI is InChI=1S/C29H32N6O3/c1-21(20-37-4)38-27-18-24(16-25(19-27)29(36)32-28-10-13-34(3)33-28)9-8-23-6-5-7-26(17-23)31-12-15-35-14-11-30-22(35)2/h5-7,10-11,13-14,16-19,21,31H,12,15,20H2,1-4H3,(H,32,33,36)/t21-/m0/s1.

What are the key properties of 3-[(2S)-1-methoxypropan-2-yl]oxy-5-[2-[3-[2-(2-methylimidazol-1-yl)ethylamino]phenyl]ethynyl]-N-(1-methylpyrazol-3-yl)benzamide?

3-[(2S)-1-methoxypropan-2-yl]oxy-5-[2-[3-[2-(2-methylimidazol-1-yl)ethylamino]phenyl]ethynyl]-N-(1-methylpyrazol-3-yl)benzamide has a molecular weight of 512.61 g/mol, XLogP of 4.10, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-1-methoxypropan-2-yl]oxy-5-[2-[3-[2-(2-methylimidazol-1-yl)ethylamino]phenyl]ethynyl]-N-(1-methylpyrazol-3-yl)benzamide is sourced from PubChem (CID 122177989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).