N-[7-(2-aminoanilino)-7-oxoheptyl]-3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzamide

C36H40N8O3 — CID 142373379

IUPACN-[7-(2-aminoanilino)-7-oxoheptyl]-3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzamide
SMILESNc1ccccc1NC(=O)CCCCCCNC(=O)c1cccc(-c2cn3ccnc3c(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIInChI=1S/C36H40N8O3/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/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)
InChIKeyXWMLZPBMEQSQAU-UHFFFAOYSA-N
MW632.77 g/mol
LogP5.88
Rot. Bonds13

About N-[7-(2-aminoanilino)-7-oxoheptyl]-3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzamide

N-[7-(2-aminoanilino)-7-oxoheptyl]-3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzamide (PubChem CID 142373379) has the molecular formula C36H40N8O3 and a molecular weight of 632.77 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.

Molecular Properties

Compound NameN-[7-(2-aminoanilino)-7-oxoheptyl]-3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzamide
PubChem CID142373379
Molecular FormulaC36H40N8O3
Molecular Weight632.77 g/mol
Exact Mass632.32
IUPAC NameN-[7-(2-aminoanilino)-7-oxoheptyl]-3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzamide
SMILESNc1ccccc1NC(=O)CCCCCCNC(=O)c1cccc(-c2cn3ccnc3c(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIInChI=1S/C36H40N8O3/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/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)
InChIKeyXWMLZPBMEQSQAU-UHFFFAOYSA-N
XLogP5.88
TPSA138.91 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.77
LogP ≤ 55.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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'}

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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?
The IUPAC name of N-[7-(2-aminoanilino)-7-oxoheptyl]-3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzamide (CID 142373379) is N-[7-(2-aminoanilino)-7-oxoheptyl]-3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzamide.
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?
The canonical SMILES for N-[7-(2-aminoanilino)-7-oxoheptyl]-3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzamide is Nc1ccccc1NC(=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?
The InChIKey is XWMLZPBMEQSQAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N8O3/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/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).
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?
N-[7-(2-aminoanilino)-7-oxoheptyl]-3-[8-(4-morpholin-4-ylanilino)imidazo[1,2-a]pyrazin-6-yl]benzamide has a molecular weight of 632.77 g/mol, XLogP of 5.88, 13 rotatable bonds, 4 hydrogen bond donors, and 9 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 is sourced from PubChem (CID 142373379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).