3-(6-amino-5-chloro-3-pyridinyl)-N-[2-[6-[1-[3-(6-amino-5-chloro-3-pyridinyl)benzoyl]-4-methyl-3-oxopiperazin-2-yl]hexylamino]ethyl]benzamide

C37H42Cl2N8O3 — CID 178039845

IUPAC3-(6-amino-5-chloro-3-pyridinyl)-N-[2-[6-[1-[3-(6-amino-5-chloro-3-pyridinyl)benzoyl]-4-methyl-3-oxopiperazin-2-yl]hexylamino]ethyl]benzamide
SMILESCN1CCN(C(=O)c2cccc(-c3cnc(N)c(Cl)c3)c2)C(CCCCCCNCCNC(=O)c2cccc(-c3cnc(N)c(Cl)c3)c2)C1=O
InChIInChI=1S/C37H42Cl2N8O3/c1-46-16-17-47(36(49)27-11-7-9-25(19-27)29-21-31(39)34(41)45-23-29)32(37(46)50)12-4-2-3-5-13-42-14-15-43-35(48)26-10-6-8-24(18-26)28-20-30(38)33(40)44-22-28/h6-11,18-23,32,42H,2-5,12-17H2,1H3,(H2,40,44)(H2,41,45)(H,43,48)
InChIKeyTZQQARLOZNTXLS-UHFFFAOYSA-N
MW717.70 g/mol
LogP5.53
Rot. Bonds14

About 3-(6-amino-5-chloro-3-pyridinyl)-N-[2-[6-[1-[3-(6-amino-5-chloro-3-pyridinyl)benzoyl]-4-methyl-3-oxopiperazin-2-yl]hexylamino]ethyl]benzamide

3-(6-amino-5-chloro-3-pyridinyl)-N-[2-[6-[1-[3-(6-amino-5-chloro-3-pyridinyl)benzoyl]-4-methyl-3-oxopiperazin-2-yl]hexylamino]ethyl]benzamide (PubChem CID 178039845) has the molecular formula C37H42Cl2N8O3 and a molecular weight of 717.70 g/mol. Its IUPAC name is 3-(6-amino-5-chloro-3-pyridinyl)-N-[2-[6-[1-[3-(6-amino-5-chloro-3-pyridinyl)benzoyl]-4-methyl-3-oxopiperazin-2-yl]hexylamino]ethyl]benzamide.

Molecular Properties

Compound Name3-(6-amino-5-chloro-3-pyridinyl)-N-[2-[6-[1-[3-(6-amino-5-chloro-3-pyridinyl)benzoyl]-4-methyl-3-oxopiperazin-2-yl]hexylamino]ethyl]benzamide
PubChem CID178039845
Molecular FormulaC37H42Cl2N8O3
Molecular Weight717.70 g/mol
Exact Mass716.28
IUPAC Name3-(6-amino-5-chloro-3-pyridinyl)-N-[2-[6-[1-[3-(6-amino-5-chloro-3-pyridinyl)benzoyl]-4-methyl-3-oxopiperazin-2-yl]hexylamino]ethyl]benzamide
SMILESCN1CCN(C(=O)c2cccc(-c3cnc(N)c(Cl)c3)c2)C(CCCCCCNCCNC(=O)c2cccc(-c3cnc(N)c(Cl)c3)c2)C1=O
InChIInChI=1S/C37H42Cl2N8O3/c1-46-16-17-47(36(49)27-11-7-9-25(19-27)29-21-31(39)34(41)45-23-29)32(37(46)50)12-4-2-3-5-13-42-14-15-43-35(48)26-10-6-8-24(18-26)28-20-30(38)33(40)44-22-28/h6-11,18-23,32,42H,2-5,12-17H2,1H3,(H2,40,44)(H2,41,45)(H,43,48)
InChIKeyTZQQARLOZNTXLS-UHFFFAOYSA-N
XLogP5.53
TPSA159.57 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.70
LogP ≤ 55.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[3-(6-amino-5-ethynyl-3-pyridinyl)benzoyl]-1-methyl-3-propylpiperazin-2-one
CID 178039903
4-[3-(6-amino-5-methyl-3-pyridinyl)benzoyl]-1-methyl-3-(2-methylpropyl)piperazin-2-one
CID 178039942
3-butyl-1-methyl-4-(3-pyrimidin-2-ylbenzoyl)piperazin-2-one
CID 118774662
4-[3-(5-aminopyrazin-2-yl)benzoyl]-1-methyl-3-propylpiperazin-2-one
CID 178039818
3-(6-amino-5-chloro-3-pyridinyl)-N-[2-(dimethylamino)ethyl]-N-methylbenzamide
CID 122568727
3-amino-5-[3-[4-methyl-2-(2-methylpropyl)-3-oxopiperazine-1-carbonyl]phenyl]pyrazine-2-carbonitrile
CID 178039819
(3S)-3-butyl-1-methyl-4-(quinoxaline-6-carbonyl)piperazin-2-one
CID 96571377
3-[6-amino-5-(4-chloro-3-fluorophenyl)-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 25107400
3-[6-amino-5-(4-phenylphenyl)-3-pyridinyl]-N-[2-(dimethylamino)ethyl]benzamide
CID 25106863
3-[6-amino-5-(4-hydroxyphenyl)-3-pyridinyl]-N-(2-hydroxyethyl)benzamide
CID 24821159
3-[2-(cyclohexylamino)pyrimidin-5-yl]-N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]benzamide
CID 95086304
N-[(2-chlorophenyl)methyl]-3-(2-pyrrolidin-1-ylpyrimidin-5-yl)benzamide
CID 53108739

Frequently Asked Questions

What is the IUPAC name of 3-(6-amino-5-chloro-3-pyridinyl)-N-[2-[6-[1-[3-(6-amino-5-chloro-3-pyridinyl)benzoyl]-4-methyl-3-oxopiperazin-2-yl]hexylamino]ethyl]benzamide?
The IUPAC name of 3-(6-amino-5-chloro-3-pyridinyl)-N-[2-[6-[1-[3-(6-amino-5-chloro-3-pyridinyl)benzoyl]-4-methyl-3-oxopiperazin-2-yl]hexylamino]ethyl]benzamide (CID 178039845) is 3-(6-amino-5-chloro-3-pyridinyl)-N-[2-[6-[1-[3-(6-amino-5-chloro-3-pyridinyl)benzoyl]-4-methyl-3-oxopiperazin-2-yl]hexylamino]ethyl]benzamide.
What is the SMILES notation for 3-(6-amino-5-chloro-3-pyridinyl)-N-[2-[6-[1-[3-(6-amino-5-chloro-3-pyridinyl)benzoyl]-4-methyl-3-oxopiperazin-2-yl]hexylamino]ethyl]benzamide?
The canonical SMILES for 3-(6-amino-5-chloro-3-pyridinyl)-N-[2-[6-[1-[3-(6-amino-5-chloro-3-pyridinyl)benzoyl]-4-methyl-3-oxopiperazin-2-yl]hexylamino]ethyl]benzamide is CN1CCN(C(=O)c2cccc(-c3cnc(N)c(Cl)c3)c2)C(CCCCCCNCCNC(=O)c2cccc(-c3cnc(N)c(Cl)c3)c2)C1=O.
What is the InChIKey of 3-(6-amino-5-chloro-3-pyridinyl)-N-[2-[6-[1-[3-(6-amino-5-chloro-3-pyridinyl)benzoyl]-4-methyl-3-oxopiperazin-2-yl]hexylamino]ethyl]benzamide?
The InChIKey is TZQQARLOZNTXLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42Cl2N8O3/c1-46-16-17-47(36(49)27-11-7-9-25(19-27)29-21-31(39)34(41)45-23-29)32(37(46)50)12-4-2-3-5-13-42-14-15-43-35(48)26-10-6-8-24(18-26)28-20-30(38)33(40)44-22-28/h6-11,18-23,32,42H,2-5,12-17H2,1H3,(H2,40,44)(H2,41,45)(H,43,48).
What are the key properties of 3-(6-amino-5-chloro-3-pyridinyl)-N-[2-[6-[1-[3-(6-amino-5-chloro-3-pyridinyl)benzoyl]-4-methyl-3-oxopiperazin-2-yl]hexylamino]ethyl]benzamide?
3-(6-amino-5-chloro-3-pyridinyl)-N-[2-[6-[1-[3-(6-amino-5-chloro-3-pyridinyl)benzoyl]-4-methyl-3-oxopiperazin-2-yl]hexylamino]ethyl]benzamide has a molecular weight of 717.70 g/mol, XLogP of 5.53, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-amino-5-chloro-3-pyridinyl)-N-[2-[6-[1-[3-(6-amino-5-chloro-3-pyridinyl)benzoyl]-4-methyl-3-oxopiperazin-2-yl]hexylamino]ethyl]benzamide is sourced from PubChem (CID 178039845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).