methyl 2-[2-[2-[[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethoxy]ethyl-methylamino]propanoate

C30H30ClF2N7O5 — CID 169081373

About methyl 2-[2-[2-[[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethoxy]ethyl-methylamino]propanoate

methyl 2-[2-[2-[[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethoxy]ethyl-methylamino]propanoate (PubChem CID 169081373) has the molecular formula C30H30ClF2N7O5 and a molecular weight of 642.06 g/mol. Its IUPAC name is methyl 2-[2-[2-[[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethoxy]ethyl-methylamino]propanoate.

Molecular Properties

• Compound Name: methyl 2-[2-[2-[[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethoxy]ethyl-methylamino]propanoate
• PubChem CID: 169081373
• Molecular Formula: C30H30ClF2N7O5
• Molecular Weight: 642.06 g/mol
• Exact Mass: 641.20
• IUPAC Name: methyl 2-[2-[2-[[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethoxy]ethyl-methylamino]propanoate
• SMILES: COC(=O)C(C)N(C)CCOCCNC(=O)c1ccc(Nc2nccn3c(-c4ccc(OCC#N)c(F)c4F)cnc23)cc1Cl
• InChI: InChI=1S/C30H30ClF2N7O5/c1-18(30(42)43-3)39(2)12-15-44-14-10-36-29(41)20-5-4-19(16-22(20)31)38-27-28-37-17-23(40(28)11-9-35-27)21-6-7-24(45-13-8-34)26(33)25(21)32/h4-7,9,11,16-18H,10,12-15H2,1-3H3,(H,35,38)(H,36,41)
• InChIKey: SOMBZZXPOXXWJU-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 143.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.06
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-[[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethoxy]ethyl-methylamino]propanoate?

The IUPAC name of methyl 2-[2-[2-[[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethoxy]ethyl-methylamino]propanoate (CID 169081373) is methyl 2-[2-[2-[[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethoxy]ethyl-methylamino]propanoate.

What is the SMILES notation for methyl 2-[2-[2-[[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethoxy]ethyl-methylamino]propanoate?

The canonical SMILES for methyl 2-[2-[2-[[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethoxy]ethyl-methylamino]propanoate is COC(=O)C(C)N(C)CCOCCNC(=O)c1ccc(Nc2nccn3c(-c4ccc(OCC#N)c(F)c4F)cnc23)cc1Cl.

What is the InChIKey of methyl 2-[2-[2-[[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethoxy]ethyl-methylamino]propanoate?

The InChIKey is SOMBZZXPOXXWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClF2N7O5/c1-18(30(42)43-3)39(2)12-15-44-14-10-36-29(41)20-5-4-19(16-22(20)31)38-27-28-37-17-23(40(28)11-9-35-27)21-6-7-24(45-13-8-34)26(33)25(21)32/h4-7,9,11,16-18H,10,12-15H2,1-3H3,(H,35,38)(H,36,41).

What are the key properties of methyl 2-[2-[2-[[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethoxy]ethyl-methylamino]propanoate?

methyl 2-[2-[2-[[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethoxy]ethyl-methylamino]propanoate has a molecular weight of 642.06 g/mol, XLogP of 4.21, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-[2-[[2-chloro-4-[[3-[4-(cyanomethoxy)-2,3-difluorophenyl]imidazo[1,2-a]pyrazin-8-yl]amino]benzoyl]amino]ethoxy]ethyl-methylamino]propanoate is sourced from PubChem (CID 169081373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).