sodium;methane;methanol;methyl 7-aminoheptanoate;methyl 7-[[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]heptanoate;3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoic acid;7-[[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]heptanoic acid;3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[7-(oxan-2-yloxyamino)-7-oxoheptyl]benzamide;oxane;2,2,2-trifluoroacetaldehyde;hydroxide;dihydrate;hydrochloride

C136H176ClF3N25NaO24 — CID 158971518

About sodium;methane;methanol;methyl 7-aminoheptanoate;methyl 7-[[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]heptanoate;3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoic acid;7-[[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]heptanoic acid;3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[7-(oxan-2-yloxyamino)-7-oxoheptyl]benzamide;oxane;2,2,2-trifluoroacetaldehyde;hydroxide;dihydrate;hydrochloride

sodium;methane;methanol;methyl 7-aminoheptanoate;methyl 7-[[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]heptanoate;3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoic acid;7-[[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]heptanoic acid;3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[7-(oxan-2-yloxyamino)-7-oxoheptyl]benzamide;oxane;2,2,2-trifluoroacetaldehyde;hydroxide;dihydrate;hydrochloride (PubChem CID 158971518) has the molecular formula C136H176ClF3N25NaO24 and a molecular weight of 2660.49 g/mol. Its IUPAC name is sodium;methane;methanol;methyl 7-aminoheptanoate;methyl 7-[[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]heptanoate;3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoic acid;7-[[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]heptanoic acid;3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[7-(oxan-2-yloxyamino)-7-oxoheptyl]benzamide;oxane;2,2,2-trifluoroacetaldehyde;hydroxide;dihydrate;hydrochloride.

Molecular Properties

• Compound Name: sodium;methane;methanol;methyl 7-aminoheptanoate;methyl 7-[[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]heptanoate;3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoic acid;7-[[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]heptanoic acid;3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[7-(oxan-2-yloxyamino)-7-oxoheptyl]benzamide;oxane;2,2,2-trifluoroacetaldehyde;hydroxide;dihydrate;hydrochloride
• PubChem CID: 158971518
• Molecular Formula: C136H176ClF3N25NaO24
• Molecular Weight: 2660.49 g/mol
• Exact Mass: 2658.29
• IUPAC Name: sodium;methane;methanol;methyl 7-aminoheptanoate;methyl 7-[[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]heptanoate;3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoic acid;7-[[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]heptanoic acid;3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[7-(oxan-2-yloxyamino)-7-oxoheptyl]benzamide;oxane;2,2,2-trifluoroacetaldehyde;hydroxide;dihydrate;hydrochloride
• SMILES: C.C1CCOCC1.CO.COC(=O)CCCCCCN.COC(=O)CCCCCCNC(=O)c1cccc(-c2cn3ccnc3c(Nc3ccc(N4CCOCC4)cc3)n2)c1.Cl.O.O.O=C(CCCCCCNC(=O)c1cccc(-c2cn3ccnc3c(Nc3ccc(N4CCOCC4)cc3)n2)c1)NOC1CCCCO1.O=C(O)CCCCCCNC(=O)c1cccc(-c2cn3ccnc3c(Nc3ccc(N4CCOCC4)cc3)n2)c1.O=C(O)c1cccc(-c2cn3ccnc3c(Nc3ccc(N4CCOCC4)cc3)n2)c1.O=CC(F)(F)F.[Na+].[OH-]
• InChI: InChI=1S/C35H43N7O5.C31H36N6O4.C30H34N6O4.C23H21N5O3.C8H17NO2.C5H10O.C2HF3O.CH4O.CH4.ClH.Na.3H2O/c43-31(40-47-32-11-4-6-21-46-32)10-3-1-2-5-16-37-35(44)27-9-7-8-26(24-27)30-25-42-18-17-36-34(42)33(39-30)38-28-12-14-29(15-13-28)41-19-22-45-23-20-41;1-40-28(38)9-4-2-3-5-14-33-31(39)24-8-6-7-23(21-24)27-22-37-16-15-32-30(37)29(35-27)34-25-10-12-26(13-11-25)36-17-19-41-20-18-36;37-27(38)8-3-1-2-4-13-32-30(39)23-7-5-6-22(20-23)26-21-36-15-14-31-29(36)28(34-26)33-24-9-11-25(12-10-24)35-16-18-40-19-17-35;29-23(30)17-3-1-2-16(14-17)20-15-28-9-8-24-22(28)21(26-20)25-18-4-6-19(7-5-18)27-10-12-31-13-11-27;1-11-8(10)6-4-2-3-5-7-9;1-2-4-6-5-3-1;3-2(4,5)1-6;1-2;;;;;;/h7-9,12-15,17-18,24-25,32H,1-6,10-11,16,19-23H2,(H,37,44)(H,38,39)(H,40,43);6-8,10-13,15-16,21-22H,2-5,9,14,17-20H2,1H3,(H,33,39)(H,34,35);5-7,9-12,14-15,20-21H,1-4,8,13,16-19H2,(H,32,39)(H,33,34)(H,37,38);1-9,14-15H,10-13H2,(H,25,26)(H,29,30);2-7,9H2,1H3;1-5H2;1H;2H,1H3;1H4;1H;;3*1H2/q;;;;;;;;;;+1;;;/p-1
• InChIKey: SDMVZKGKVVBORY-UHFFFAOYSA-M
• XLogP: 17.32
• TPSA: 646.37 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 41
• Rotatable Bonds: 49
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2660.49
LogP ≤ 5	17.32
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;methane;methanol;methyl 7-aminoheptanoate;methyl 7-[[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]heptanoate;3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoic acid;7-[[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]heptanoic acid;3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[7-(oxan-2-yloxyamino)-7-oxoheptyl]benzamide;oxane;2,2,2-trifluoroacetaldehyde;hydroxide;dihydrate;hydrochloride?

The IUPAC name of sodium;methane;methanol;methyl 7-aminoheptanoate;methyl 7-[[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]heptanoate;3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoic acid;7-[[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]heptanoic acid;3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[7-(oxan-2-yloxyamino)-7-oxoheptyl]benzamide;oxane;2,2,2-trifluoroacetaldehyde;hydroxide;dihydrate;hydrochloride (CID 158971518) is sodium;methane;methanol;methyl 7-aminoheptanoate;methyl 7-[[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]heptanoate;3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoic acid;7-[[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]heptanoic acid;3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[7-(oxan-2-yloxyamino)-7-oxoheptyl]benzamide;oxane;2,2,2-trifluoroacetaldehyde;hydroxide;dihydrate;hydrochloride.

What is the SMILES notation for sodium;methane;methanol;methyl 7-aminoheptanoate;methyl 7-[[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]heptanoate;3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoic acid;7-[[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]heptanoic acid;3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[7-(oxan-2-yloxyamino)-7-oxoheptyl]benzamide;oxane;2,2,2-trifluoroacetaldehyde;hydroxide;dihydrate;hydrochloride?

The canonical SMILES for sodium;methane;methanol;methyl 7-aminoheptanoate;methyl 7-[[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]heptanoate;3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoic acid;7-[[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]heptanoic acid;3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[7-(oxan-2-yloxyamino)-7-oxoheptyl]benzamide;oxane;2,2,2-trifluoroacetaldehyde;hydroxide;dihydrate;hydrochloride is C.C1CCOCC1.CO.COC(=O)CCCCCCN.COC(=O)CCCCCCNC(=O)c1cccc(-c2cn3ccnc3c(Nc3ccc(N4CCOCC4)cc3)n2)c1.Cl.O.O.O=C(CCCCCCNC(=O)c1cccc(-c2cn3ccnc3c(Nc3ccc(N4CCOCC4)cc3)n2)c1)NOC1CCCCO1.O=C(O)CCCCCCNC(=O)c1cccc(-c2cn3ccnc3c(Nc3ccc(N4CCOCC4)cc3)n2)c1.O=C(O)c1cccc(-c2cn3ccnc3c(Nc3ccc(N4CCOCC4)cc3)n2)c1.O=CC(F)(F)F.[Na+].[OH-].

What is the InChIKey of sodium;methane;methanol;methyl 7-aminoheptanoate;methyl 7-[[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]heptanoate;3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoic acid;7-[[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]heptanoic acid;3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[7-(oxan-2-yloxyamino)-7-oxoheptyl]benzamide;oxane;2,2,2-trifluoroacetaldehyde;hydroxide;dihydrate;hydrochloride?

The InChIKey is SDMVZKGKVVBORY-UHFFFAOYSA-M. The full InChI is InChI=1S/C35H43N7O5.C31H36N6O4.C30H34N6O4.C23H21N5O3.C8H17NO2.C5H10O.C2HF3O.CH4O.CH4.ClH.Na.3H2O/c43-31(40-47-32-11-4-6-21-46-32)10-3-1-2-5-16-37-35(44)27-9-7-8-26(24-27)30-25-42-18-17-36-34(42)33(39-30)38-28-12-14-29(15-13-28)41-19-22-45-23-20-41;1-40-28(38)9-4-2-3-5-14-33-31(39)24-8-6-7-23(21-24)27-22-37-16-15-32-30(37)29(35-27)34-25-10-12-26(13-11-25)36-17-19-41-20-18-36;37-27(38)8-3-1-2-4-13-32-30(39)23-7-5-6-22(20-23)26-21-36-15-14-31-29(36)28(34-26)33-24-9-11-25(12-10-24)35-16-18-40-19-17-35;29-23(30)17-3-1-2-16(14-17)20-15-28-9-8-24-22(28)21(26-20)25-18-4-6-19(7-5-18)27-10-12-31-13-11-27;1-11-8(10)6-4-2-3-5-7-9;1-2-4-6-5-3-1;3-2(4,5)1-6;1-2;;;;;;/h7-9,12-15,17-18,24-25,32H,1-6,10-11,16,19-23H2,(H,37,44)(H,38,39)(H,40,43);6-8,10-13,15-16,21-22H,2-5,9,14,17-20H2,1H3,(H,33,39)(H,34,35);5-7,9-12,14-15,20-21H,1-4,8,13,16-19H2,(H,32,39)(H,33,34)(H,37,38);1-9,14-15H,10-13H2,(H,25,26)(H,29,30);2-7,9H2,1H3;1-5H2;1H;2H,1H3;1H4;1H;;3*1H2/q;;;;;;;;;;+1;;;/p-1.

What are the key properties of sodium;methane;methanol;methyl 7-aminoheptanoate;methyl 7-[[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]heptanoate;3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoic acid;7-[[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]heptanoic acid;3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[7-(oxan-2-yloxyamino)-7-oxoheptyl]benzamide;oxane;2,2,2-trifluoroacetaldehyde;hydroxide;dihydrate;hydrochloride?

sodium;methane;methanol;methyl 7-aminoheptanoate;methyl 7-[[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]heptanoate;3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoic acid;7-[[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]heptanoic acid;3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[7-(oxan-2-yloxyamino)-7-oxoheptyl]benzamide;oxane;2,2,2-trifluoroacetaldehyde;hydroxide;dihydrate;hydrochloride has a molecular weight of 2660.49 g/mol, XLogP of 17.32, 49 rotatable bonds, 12 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;methane;methanol;methyl 7-aminoheptanoate;methyl 7-[[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]heptanoate;3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoic acid;7-[[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]heptanoic acid;3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]-N-[7-(oxan-2-yloxyamino)-7-oxoheptyl]benzamide;oxane;2,2,2-trifluoroacetaldehyde;hydroxide;dihydrate;hydrochloride is sourced from PubChem (CID 158971518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).