N-(2-aminophenyl)-4-[3-cyano-5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide

C26H28N6O — CID 11619076

IUPACN-(2-aminophenyl)-4-[3-cyano-5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide
SMILESCCN1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(C#N)c2)CC1
InChIInChI=1S/C26H28N6O/c1-2-31-11-13-32(14-12-31)18-19-15-22(16-27)25(29-17-19)20-7-9-21(10-8-20)26(33)30-24-6-4-3-5-23(24)28/h3-10,15,17H,2,11-14,18,28H2,1H3,(H,30,33)
InChIKeyZRGXLBUGKXOXHB-UHFFFAOYSA-N
MW440.55 g/mol
LogP3.59
Rot. Bonds6

About N-(2-aminophenyl)-4-[3-cyano-5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide

N-(2-aminophenyl)-4-[3-cyano-5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide (PubChem CID 11619076) has the molecular formula C26H28N6O and a molecular weight of 440.55 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[3-cyano-5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[3-cyano-5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide
PubChem CID11619076
Molecular FormulaC26H28N6O
Molecular Weight440.55 g/mol
Exact Mass440.23
IUPAC NameN-(2-aminophenyl)-4-[3-cyano-5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide
SMILESCCN1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(C#N)c2)CC1
InChIInChI=1S/C26H28N6O/c1-2-31-11-13-32(14-12-31)18-19-15-22(16-27)25(29-17-19)20-7-9-21(10-8-20)26(33)30-24-6-4-3-5-23(24)28/h3-10,15,17H,2,11-14,18,28H2,1H3,(H,30,33)
InChIKeyZRGXLBUGKXOXHB-UHFFFAOYSA-N
XLogP3.59
TPSA98.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.55
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[3-cyano-5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide?
The IUPAC name of N-(2-aminophenyl)-4-[3-cyano-5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide (CID 11619076) is N-(2-aminophenyl)-4-[3-cyano-5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide.
What is the SMILES notation for N-(2-aminophenyl)-4-[3-cyano-5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide?
The canonical SMILES for N-(2-aminophenyl)-4-[3-cyano-5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide is CCN1CCN(Cc2cnc(-c3ccc(C(=O)Nc4ccccc4N)cc3)c(C#N)c2)CC1.
What is the InChIKey of N-(2-aminophenyl)-4-[3-cyano-5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide?
The InChIKey is ZRGXLBUGKXOXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6O/c1-2-31-11-13-32(14-12-31)18-19-15-22(16-27)25(29-17-19)20-7-9-21(10-8-20)26(33)30-24-6-4-3-5-23(24)28/h3-10,15,17H,2,11-14,18,28H2,1H3,(H,30,33).
What are the key properties of N-(2-aminophenyl)-4-[3-cyano-5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide?
N-(2-aminophenyl)-4-[3-cyano-5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide has a molecular weight of 440.55 g/mol, XLogP of 3.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[3-cyano-5-[(4-ethylpiperazin-1-yl)methyl]-2-pyridinyl]benzamide is sourced from PubChem (CID 11619076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).