4-[(2-cyanoquinolin-8-yl)amino]-N-[4-[[(E)-4-ethynyliminobut-2-en-2-yl]amino]phenyl]benzamide

C29H22N6O — CID 170007922

IUPAC4-[(2-cyanoquinolin-8-yl)amino]-N-[4-[[(E)-4-ethynyliminobut-2-en-2-yl]amino]phenyl]benzamide
SMILESC#C/N=C/C=C(\C)Nc1ccc(NC(=O)c2ccc(Nc3cccc4ccc(C#N)nc34)cc2)cc1
InChIInChI=1S/C29H22N6O/c1-3-31-18-17-20(2)32-23-13-15-25(16-14-23)35-29(36)22-8-10-24(11-9-22)33-27-6-4-5-21-7-12-26(19-30)34-28(21)27/h1,4-18,32-33H,2H3,(H,35,36)/b20-17+,31-18+
InChIKeyCJAJSSYSZIXEMU-WILOGQABSA-N
MW470.54 g/mol
LogP6.08
Rot. Bonds7

About 4-[(2-cyanoquinolin-8-yl)amino]-N-[4-[[(E)-4-ethynyliminobut-2-en-2-yl]amino]phenyl]benzamide

4-[(2-cyanoquinolin-8-yl)amino]-N-[4-[[(E)-4-ethynyliminobut-2-en-2-yl]amino]phenyl]benzamide (PubChem CID 170007922) has the molecular formula C29H22N6O and a molecular weight of 470.54 g/mol. Its IUPAC name is 4-[(2-cyanoquinolin-8-yl)amino]-N-[4-[[(E)-4-ethynyliminobut-2-en-2-yl]amino]phenyl]benzamide.

Molecular Properties

Compound Name4-[(2-cyanoquinolin-8-yl)amino]-N-[4-[[(E)-4-ethynyliminobut-2-en-2-yl]amino]phenyl]benzamide
PubChem CID170007922
Molecular FormulaC29H22N6O
Molecular Weight470.54 g/mol
Exact Mass470.19
IUPAC Name4-[(2-cyanoquinolin-8-yl)amino]-N-[4-[[(E)-4-ethynyliminobut-2-en-2-yl]amino]phenyl]benzamide
SMILESC#C/N=C/C=C(\C)Nc1ccc(NC(=O)c2ccc(Nc3cccc4ccc(C#N)nc34)cc2)cc1
InChIInChI=1S/C29H22N6O/c1-3-31-18-17-20(2)32-23-13-15-25(16-14-23)35-29(36)22-8-10-24(11-9-22)33-27-6-4-5-21-7-12-26(19-30)34-28(21)27/h1,4-18,32-33H,2H3,(H,35,36)/b20-17+,31-18+
InChIKeyCJAJSSYSZIXEMU-WILOGQABSA-N
XLogP6.08
TPSA102.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.54
LogP ≤ 56.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-cyanoquinolin-8-yl)acetamide
CID 139830356
4-[(3-cyanoisoquinolin-5-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide
CID 157043859
4-[(2-cyanoquinolin-8-yl)amino]-N'-[3-(pyridin-4-ylamino)phenyl]benzenecarboximidamide
CID 170228639
N-[4-[(2-cyanoimidazo[1,2-a]pyridin-5-yl)amino]phenyl]-4-(methylamino)benzamide
CID 164558005
5-[(2-methylquinolin-8-yl)amino]pyridine-2-carbonitrile
CID 115487676
N-[4-(quinolin-8-ylamino)phenyl]pyridine-3-carboxamide
CID 112989314
N-[4-(2-cyanoanilino)phenyl]benzamide
CID 112989829
4-(ethylamino)-N-(2-methylquinolin-8-yl)benzamide
CID 118902356
1-N-(2-cyanophenyl)-4-N-quinolin-8-ylbenzene-1,4-dicarboxamide
CID 109050221
2-(4-acetylanilino)-N-quinolin-8-ylpyrimidine-5-carboxamide
CID 109270127
(Z)-N-(4-acetamidophenyl)-2-cyano-3-(quinolin-8-ylamino)prop-2-enamide
CID 108818817
methyl N-[4-(quinolin-8-ylamino)phenyl]carbamate
CID 112989327

Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyanoquinolin-8-yl)amino]-N-[4-[[(E)-4-ethynyliminobut-2-en-2-yl]amino]phenyl]benzamide?
The IUPAC name of 4-[(2-cyanoquinolin-8-yl)amino]-N-[4-[[(E)-4-ethynyliminobut-2-en-2-yl]amino]phenyl]benzamide (CID 170007922) is 4-[(2-cyanoquinolin-8-yl)amino]-N-[4-[[(E)-4-ethynyliminobut-2-en-2-yl]amino]phenyl]benzamide.
What is the SMILES notation for 4-[(2-cyanoquinolin-8-yl)amino]-N-[4-[[(E)-4-ethynyliminobut-2-en-2-yl]amino]phenyl]benzamide?
The canonical SMILES for 4-[(2-cyanoquinolin-8-yl)amino]-N-[4-[[(E)-4-ethynyliminobut-2-en-2-yl]amino]phenyl]benzamide is C#C/N=C/C=C(\C)Nc1ccc(NC(=O)c2ccc(Nc3cccc4ccc(C#N)nc34)cc2)cc1.
What is the InChIKey of 4-[(2-cyanoquinolin-8-yl)amino]-N-[4-[[(E)-4-ethynyliminobut-2-en-2-yl]amino]phenyl]benzamide?
The InChIKey is CJAJSSYSZIXEMU-WILOGQABSA-N. The full InChI is InChI=1S/C29H22N6O/c1-3-31-18-17-20(2)32-23-13-15-25(16-14-23)35-29(36)22-8-10-24(11-9-22)33-27-6-4-5-21-7-12-26(19-30)34-28(21)27/h1,4-18,32-33H,2H3,(H,35,36)/b20-17+,31-18+.
What are the key properties of 4-[(2-cyanoquinolin-8-yl)amino]-N-[4-[[(E)-4-ethynyliminobut-2-en-2-yl]amino]phenyl]benzamide?
4-[(2-cyanoquinolin-8-yl)amino]-N-[4-[[(E)-4-ethynyliminobut-2-en-2-yl]amino]phenyl]benzamide has a molecular weight of 470.54 g/mol, XLogP of 6.08, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyanoquinolin-8-yl)amino]-N-[4-[[(E)-4-ethynyliminobut-2-en-2-yl]amino]phenyl]benzamide is sourced from PubChem (CID 170007922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).