3-[(6-ethynylquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide

C29H21N5O — CID 163915964

IUPAC3-[(6-ethynylquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide
SMILESC#Cc1ccc2nccc(Nc3cccc(C(=O)Nc4ccc(Nc5ccncc5)cc4)c3)c2c1
InChIInChI=1S/C29H21N5O/c1-2-20-6-11-27-26(18-20)28(14-17-31-27)33-25-5-3-4-21(19-25)29(35)34-23-9-7-22(8-10-23)32-24-12-15-30-16-13-24/h1,3-19H,(H,30,32)(H,31,33)(H,34,35)
InChIKeyQWGMKIXZAFSXMK-UHFFFAOYSA-N
MW455.52 g/mol
LogP6.35
Rot. Bonds6

About 3-[(6-ethynylquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide

3-[(6-ethynylquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide (PubChem CID 163915964) has the molecular formula C29H21N5O and a molecular weight of 455.52 g/mol. Its IUPAC name is 3-[(6-ethynylquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide.

Molecular Properties

Compound Name3-[(6-ethynylquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide
PubChem CID163915964
Molecular FormulaC29H21N5O
Molecular Weight455.52 g/mol
Exact Mass455.17
IUPAC Name3-[(6-ethynylquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide
SMILESC#Cc1ccc2nccc(Nc3cccc(C(=O)Nc4ccc(Nc5ccncc5)cc4)c3)c2c1
InChIInChI=1S/C29H21N5O/c1-2-20-6-11-27-26(18-20)28(14-17-31-27)33-25-5-3-4-21(19-25)29(35)34-23-9-7-22(8-10-23)32-24-12-15-30-16-13-24/h1,3-19H,(H,30,32)(H,31,33)(H,34,35)
InChIKeyQWGMKIXZAFSXMK-UHFFFAOYSA-N
XLogP6.35
TPSA78.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.52
LogP ≤ 56.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(4-anilinophenyl)-4-[(6-ethynylquinolin-4-yl)amino]benzamide
CID 170005207
N-[3-(pyridin-4-ylamino)phenyl]-3-[[6-(3,3,3-trifluoroprop-1-ynyl)quinolin-4-yl]amino]benzamide
CID 157042964
N-[4-[(6-cyanoquinolin-4-yl)amino]phenyl]-4-(pyridin-4-ylamino)benzamide
CID 157044000
4-[(6-cyanoquinolin-4-yl)amino]-3-methyl-N-[3-(pyridin-4-ylamino)phenyl]benzamide
CID 157043367
3-[(6-cyanoquinolin-4-yl)amino]-N-(3-pyridin-4-yloxyphenyl)benzamide
CID 157043187
3-[(5-cyanoquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide
CID 166832939
4-[(6-ethylquinolin-4-yl)amino]-N-[3-(pyridin-4-ylamino)phenyl]benzamide
CID 170225786
3-[(6-fluoroquinolin-4-yl)amino]-N-[4-[(2-methyl-4-pyridinyl)amino]phenyl]benzamide
CID 166833012
N-(4-pyridin-4-yloxyphenyl)-3-(quinolin-4-ylamino)benzamide
CID 166832857
N-(3-anilinophenyl)-3-[(6-cyanoquinolin-4-yl)amino]-5-fluorobenzamide
CID 170001829
4-fluoro-3-[(6-fluoroquinolin-4-yl)amino]-N-[3-(pyridin-4-ylamino)phenyl]benzamide
CID 157042717
3-[(6-cyanoquinolin-4-yl)amino]-N-[4-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]benzamide
CID 157042727

Frequently Asked Questions

What is the IUPAC name of 3-[(6-ethynylquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide?
The IUPAC name of 3-[(6-ethynylquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide (CID 163915964) is 3-[(6-ethynylquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide.
What is the SMILES notation for 3-[(6-ethynylquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide?
The canonical SMILES for 3-[(6-ethynylquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide is C#Cc1ccc2nccc(Nc3cccc(C(=O)Nc4ccc(Nc5ccncc5)cc4)c3)c2c1.
What is the InChIKey of 3-[(6-ethynylquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide?
The InChIKey is QWGMKIXZAFSXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21N5O/c1-2-20-6-11-27-26(18-20)28(14-17-31-27)33-25-5-3-4-21(19-25)29(35)34-23-9-7-22(8-10-23)32-24-12-15-30-16-13-24/h1,3-19H,(H,30,32)(H,31,33)(H,34,35).
What are the key properties of 3-[(6-ethynylquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide?
3-[(6-ethynylquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide has a molecular weight of 455.52 g/mol, XLogP of 6.35, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(6-ethynylquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide is sourced from PubChem (CID 163915964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).