4-[3-[hydroxy-[3-(pyridin-4-ylamino)anilino]methyl]anilino]quinoline-6-carbonitrile

C28H22N6O — CID 170018734

IUPAC4-[3-[hydroxy-[3-(pyridin-4-ylamino)anilino]methyl]anilino]quinoline-6-carbonitrile
SMILESN#Cc1ccc2nccc(Nc3cccc(C(O)Nc4cccc(Nc5ccncc5)c4)c3)c2c1
InChIInChI=1S/C28H22N6O/c29-18-19-7-8-26-25(15-19)27(11-14-31-26)33-22-4-1-3-20(16-22)28(35)34-24-6-2-5-23(17-24)32-21-9-12-30-13-10-21/h1-17,28,34-35H,(H,30,32)(H,31,33)
InChIKeyFKGXBHOCDGOLMF-UHFFFAOYSA-N
MW458.53 g/mol
LogP6.09
Rot. Bonds7

About 4-[3-[hydroxy-[3-(pyridin-4-ylamino)anilino]methyl]anilino]quinoline-6-carbonitrile

4-[3-[hydroxy-[3-(pyridin-4-ylamino)anilino]methyl]anilino]quinoline-6-carbonitrile (PubChem CID 170018734) has the molecular formula C28H22N6O and a molecular weight of 458.53 g/mol. Its IUPAC name is 4-[3-[hydroxy-[3-(pyridin-4-ylamino)anilino]methyl]anilino]quinoline-6-carbonitrile.

Molecular Properties

Compound Name4-[3-[hydroxy-[3-(pyridin-4-ylamino)anilino]methyl]anilino]quinoline-6-carbonitrile
PubChem CID170018734
Molecular FormulaC28H22N6O
Molecular Weight458.53 g/mol
Exact Mass458.19
IUPAC Name4-[3-[hydroxy-[3-(pyridin-4-ylamino)anilino]methyl]anilino]quinoline-6-carbonitrile
SMILESN#Cc1ccc2nccc(Nc3cccc(C(O)Nc4cccc(Nc5ccncc5)c4)c3)c2c1
InChIInChI=1S/C28H22N6O/c29-18-19-7-8-26-25(15-19)27(11-14-31-26)33-22-4-1-3-20(16-22)28(35)34-24-6-2-5-23(17-24)32-21-9-12-30-13-10-21/h1-17,28,34-35H,(H,30,32)(H,31,33)
InChIKeyFKGXBHOCDGOLMF-UHFFFAOYSA-N
XLogP6.09
TPSA105.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.53
LogP ≤ 56.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-[(6-cyanoquinolin-4-yl)amino]-N-[3-(pyridin-4-ylamino)phenyl]pyridine-2-carboxamide
CID 157042999
4-[(6-cyanoquinolin-4-yl)amino]-3-methyl-N-[3-(pyridin-4-ylamino)phenyl]benzamide
CID 157043367
N-[4-[(6-cyanoquinolin-4-yl)amino]phenyl]-4-(pyridin-4-ylamino)benzamide
CID 157044000
4-[3-[6-(pyridin-4-ylamino)-[1,3]oxazolo[4,5-b]pyridin-2-yl]anilino]quinoline-6-carbonitrile
CID 157042937
3-[(6-cyanoquinolin-4-yl)amino]-N-(3-pyridin-4-yloxyphenyl)benzamide
CID 157043187
N-(3-anilinophenyl)-3-[(6-cyanoquinolin-4-yl)amino]-5-fluorobenzamide
CID 170001829
4-[(6-cyanoquinolin-4-yl)amino]-N-[3-phosphanyl-5-(pyridin-4-ylamino)phenyl]benzamide
CID 170232036
3-[(6-ethynylquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide
CID 163915964
4-[4-[6-(pyridin-4-ylamino)-1H-imidazo[4,5-b]pyridin-2-yl]anilino]quinoline-6-carbonitrile
CID 157043317
3-[(6-cyanoquinolin-4-yl)amino]-N-[4-[(2-methyl-4-pyridinyl)amino]-2-pyridinyl]benzamide
CID 157042727
N-[3-(pyridin-4-ylamino)phenyl]-3-[[6-(3,3,3-trifluoroprop-1-ynyl)quinolin-4-yl]amino]benzamide
CID 157042964
4-(propan-2-ylamino)quinoline-6-carbonitrile
CID 146403404

Frequently Asked Questions

What is the IUPAC name of 4-[3-[hydroxy-[3-(pyridin-4-ylamino)anilino]methyl]anilino]quinoline-6-carbonitrile?
The IUPAC name of 4-[3-[hydroxy-[3-(pyridin-4-ylamino)anilino]methyl]anilino]quinoline-6-carbonitrile (CID 170018734) is 4-[3-[hydroxy-[3-(pyridin-4-ylamino)anilino]methyl]anilino]quinoline-6-carbonitrile.
What is the SMILES notation for 4-[3-[hydroxy-[3-(pyridin-4-ylamino)anilino]methyl]anilino]quinoline-6-carbonitrile?
The canonical SMILES for 4-[3-[hydroxy-[3-(pyridin-4-ylamino)anilino]methyl]anilino]quinoline-6-carbonitrile is N#Cc1ccc2nccc(Nc3cccc(C(O)Nc4cccc(Nc5ccncc5)c4)c3)c2c1.
What is the InChIKey of 4-[3-[hydroxy-[3-(pyridin-4-ylamino)anilino]methyl]anilino]quinoline-6-carbonitrile?
The InChIKey is FKGXBHOCDGOLMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N6O/c29-18-19-7-8-26-25(15-19)27(11-14-31-26)33-22-4-1-3-20(16-22)28(35)34-24-6-2-5-23(17-24)32-21-9-12-30-13-10-21/h1-17,28,34-35H,(H,30,32)(H,31,33).
What are the key properties of 4-[3-[hydroxy-[3-(pyridin-4-ylamino)anilino]methyl]anilino]quinoline-6-carbonitrile?
4-[3-[hydroxy-[3-(pyridin-4-ylamino)anilino]methyl]anilino]quinoline-6-carbonitrile has a molecular weight of 458.53 g/mol, XLogP of 6.09, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[hydroxy-[3-(pyridin-4-ylamino)anilino]methyl]anilino]quinoline-6-carbonitrile is sourced from PubChem (CID 170018734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).