N-[7-(2-aminoanilino)-7-oxoheptyl]-3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzamide;benzene-1,2-diamine;7-[[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]heptanoic acid

C72H82N16O7 — CID 158338288

About N-[7-(2-aminoanilino)-7-oxoheptyl]-3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzamide;benzene-1,2-diamine;7-[[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]heptanoic acid

N-[7-(2-aminoanilino)-7-oxoheptyl]-3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzamide;benzene-1,2-diamine;7-[[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]heptanoic acid (PubChem CID 158338288) has the molecular formula C72H82N16O7 and a molecular weight of 1283.55 g/mol. Its IUPAC name is N-[7-(2-aminoanilino)-7-oxoheptyl]-3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzamide;benzene-1,2-diamine;7-[[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]heptanoic acid.

Molecular Properties

• Compound Name: N-[7-(2-aminoanilino)-7-oxoheptyl]-3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzamide;benzene-1,2-diamine;7-[[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]heptanoic acid
• PubChem CID: 158338288
• Molecular Formula: C72H82N16O7
• Molecular Weight: 1283.55 g/mol
• Exact Mass: 1282.66
• IUPAC Name: N-[7-(2-aminoanilino)-7-oxoheptyl]-3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzamide;benzene-1,2-diamine;7-[[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]heptanoic acid
• SMILES: Nc1ccccc1N.Nc1ccccc1NC(=O)CCCCCCNC(=O)c1cccc(-c2cn3ccnc3c(Nc3ccc(N4CCOCC4)cc3)n2)c1.O=C(O)CCCCCCNC(=O)c1cccc(-c2cn3ccnc3c(Nc3ccc(N4CCOCC4)cc3)n2)c1
• InChI: InChI=1S/C36H40N8O3.C30H34N6O4.C6H8N2/c37-30-10-4-5-11-31(30)41-33(45)12-3-1-2-6-17-39-36(46)27-9-7-8-26(24-27)32-25-44-19-18-38-35(44)34(42-32)40-28-13-15-29(16-14-28)43-20-22-47-23-21-43;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;7-5-3-1-2-4-6(5)8/h4-5,7-11,13-16,18-19,24-25H,1-3,6,12,17,20-23,37H2,(H,39,46)(H,40,42)(H,41,45);5-7,9-12,14-15,20-21H,1-4,8,13,16-19H2,(H,32,39)(H,33,34)(H,37,38);1-4H,7-8H2
• InChIKey: GQVVPWHJJKFOKE-UHFFFAOYSA-N
• XLogP: 11.47
• TPSA: 312.04 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 25
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1283.55
LogP ≤ 5	11.47
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[7-(2-aminoanilino)-7-oxoheptyl]-3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzamide;benzene-1,2-diamine;7-[[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]heptanoic acid?

The IUPAC name of N-[7-(2-aminoanilino)-7-oxoheptyl]-3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzamide;benzene-1,2-diamine;7-[[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]heptanoic acid (CID 158338288) is N-[7-(2-aminoanilino)-7-oxoheptyl]-3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzamide;benzene-1,2-diamine;7-[[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]heptanoic acid.

What is the SMILES notation for N-[7-(2-aminoanilino)-7-oxoheptyl]-3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzamide;benzene-1,2-diamine;7-[[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]heptanoic acid?

The canonical SMILES for N-[7-(2-aminoanilino)-7-oxoheptyl]-3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzamide;benzene-1,2-diamine;7-[[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]heptanoic acid is Nc1ccccc1N.Nc1ccccc1NC(=O)CCCCCCNC(=O)c1cccc(-c2cn3ccnc3c(Nc3ccc(N4CCOCC4)cc3)n2)c1.O=C(O)CCCCCCNC(=O)c1cccc(-c2cn3ccnc3c(Nc3ccc(N4CCOCC4)cc3)n2)c1.

What is the InChIKey of N-[7-(2-aminoanilino)-7-oxoheptyl]-3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzamide;benzene-1,2-diamine;7-[[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]heptanoic acid?

The InChIKey is GQVVPWHJJKFOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N8O3.C30H34N6O4.C6H8N2/c37-30-10-4-5-11-31(30)41-33(45)12-3-1-2-6-17-39-36(46)27-9-7-8-26(24-27)32-25-44-19-18-38-35(44)34(42-32)40-28-13-15-29(16-14-28)43-20-22-47-23-21-43;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;7-5-3-1-2-4-6(5)8/h4-5,7-11,13-16,18-19,24-25H,1-3,6,12,17,20-23,37H2,(H,39,46)(H,40,42)(H,41,45);5-7,9-12,14-15,20-21H,1-4,8,13,16-19H2,(H,32,39)(H,33,34)(H,37,38);1-4H,7-8H2.

What are the key properties of N-[7-(2-aminoanilino)-7-oxoheptyl]-3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzamide;benzene-1,2-diamine;7-[[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]heptanoic acid?

N-[7-(2-aminoanilino)-7-oxoheptyl]-3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzamide;benzene-1,2-diamine;7-[[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]heptanoic acid has a molecular weight of 1283.55 g/mol, XLogP of 11.47, 25 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-(2-aminoanilino)-7-oxoheptyl]-3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzamide;benzene-1,2-diamine;7-[[3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzoyl]amino]heptanoic acid is sourced from PubChem (CID 158338288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).