4-[(6-cyanoquinolin-4-yl)amino]-N-[3-phosphanyl-5-(pyridin-4-ylamino)phenyl]benzamide

C28H21N6OP — CID 170232036

IUPAC4-[(6-cyanoquinolin-4-yl)amino]-N-[3-phosphanyl-5-(pyridin-4-ylamino)phenyl]benzamide
SMILESN#Cc1ccc2nccc(Nc3ccc(C(=O)Nc4cc(P)cc(Nc5ccncc5)c4)cc3)c2c1
InChIInChI=1S/C28H21N6OP/c29-17-18-1-6-26-25(13-18)27(9-12-31-26)33-20-4-2-19(3-5-20)28(35)34-23-14-22(15-24(36)16-23)32-21-7-10-30-11-8-21/h1-16H,36H2,(H,30,32)(H,31,33)(H,34,35)
InChIKeyUUYOPHQRADCBKM-UHFFFAOYSA-N
MW488.49 g/mol
LogP5.74
Rot. Bonds6

About 4-[(6-cyanoquinolin-4-yl)amino]-N-[3-phosphanyl-5-(pyridin-4-ylamino)phenyl]benzamide

4-[(6-cyanoquinolin-4-yl)amino]-N-[3-phosphanyl-5-(pyridin-4-ylamino)phenyl]benzamide (PubChem CID 170232036) has the molecular formula C28H21N6OP and a molecular weight of 488.49 g/mol. Its IUPAC name is 4-[(6-cyanoquinolin-4-yl)amino]-N-[3-phosphanyl-5-(pyridin-4-ylamino)phenyl]benzamide.

Molecular Properties

Compound Name4-[(6-cyanoquinolin-4-yl)amino]-N-[3-phosphanyl-5-(pyridin-4-ylamino)phenyl]benzamide
PubChem CID170232036
Molecular FormulaC28H21N6OP
Molecular Weight488.49 g/mol
Exact Mass488.15
IUPAC Name4-[(6-cyanoquinolin-4-yl)amino]-N-[3-phosphanyl-5-(pyridin-4-ylamino)phenyl]benzamide
SMILESN#Cc1ccc2nccc(Nc3ccc(C(=O)Nc4cc(P)cc(Nc5ccncc5)c4)cc3)c2c1
InChIInChI=1S/C28H21N6OP/c29-17-18-1-6-26-25(13-18)27(9-12-31-26)33-20-4-2-19(3-5-20)28(35)34-23-14-22(15-24(36)16-23)32-21-7-10-30-11-8-21/h1-16H,36H2,(H,30,32)(H,31,33)(H,34,35)
InChIKeyUUYOPHQRADCBKM-UHFFFAOYSA-N
XLogP5.74
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.49
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
4-[(6-cyanoquinolin-4-yl)amino]-N-[4-(pyridin-2-ylamino)phenyl]benzamide
CID 170005617
N-(3-anilinophenyl)-3-[(6-cyanoquinolin-4-yl)amino]-5-fluorobenzamide
CID 170001829
4-[(7-cyanoisoquinolin-1-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide
CID 157044061
6-[(6-cyanoquinolin-4-yl)amino]-N-[3-(pyridin-4-ylamino)phenyl]pyridine-2-carboxamide
CID 157042999
3-[(6-ethynylquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide
CID 163915964
N-(4-anilinophenyl)-4-[(6-ethynylquinolin-4-yl)amino]benzamide
CID 170005207
3-[(6-cyanoquinolin-4-yl)amino]-N-(3-pyridin-4-yloxyphenyl)benzamide
CID 157043187
4-[(6-ethylquinolin-4-yl)amino]-N-[3-(pyridin-4-ylamino)phenyl]benzamide
CID 170225786
N-[3-(pyridin-4-ylamino)phenyl]-3-[[6-(3,3,3-trifluoroprop-1-ynyl)quinolin-4-yl]amino]benzamide
CID 157042964
ethane;N-[4-(pyridin-4-ylamino)phenyl]-4-[(6-sulfamoylquinolin-4-yl)amino]benzamide
CID 157043861

Frequently Asked Questions

What is the IUPAC name of 4-[(6-cyanoquinolin-4-yl)amino]-N-[3-phosphanyl-5-(pyridin-4-ylamino)phenyl]benzamide?
The IUPAC name of 4-[(6-cyanoquinolin-4-yl)amino]-N-[3-phosphanyl-5-(pyridin-4-ylamino)phenyl]benzamide (CID 170232036) is 4-[(6-cyanoquinolin-4-yl)amino]-N-[3-phosphanyl-5-(pyridin-4-ylamino)phenyl]benzamide.
What is the SMILES notation for 4-[(6-cyanoquinolin-4-yl)amino]-N-[3-phosphanyl-5-(pyridin-4-ylamino)phenyl]benzamide?
The canonical SMILES for 4-[(6-cyanoquinolin-4-yl)amino]-N-[3-phosphanyl-5-(pyridin-4-ylamino)phenyl]benzamide is N#Cc1ccc2nccc(Nc3ccc(C(=O)Nc4cc(P)cc(Nc5ccncc5)c4)cc3)c2c1.
What is the InChIKey of 4-[(6-cyanoquinolin-4-yl)amino]-N-[3-phosphanyl-5-(pyridin-4-ylamino)phenyl]benzamide?
The InChIKey is UUYOPHQRADCBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21N6OP/c29-17-18-1-6-26-25(13-18)27(9-12-31-26)33-20-4-2-19(3-5-20)28(35)34-23-14-22(15-24(36)16-23)32-21-7-10-30-11-8-21/h1-16H,36H2,(H,30,32)(H,31,33)(H,34,35).
What are the key properties of 4-[(6-cyanoquinolin-4-yl)amino]-N-[3-phosphanyl-5-(pyridin-4-ylamino)phenyl]benzamide?
4-[(6-cyanoquinolin-4-yl)amino]-N-[3-phosphanyl-5-(pyridin-4-ylamino)phenyl]benzamide has a molecular weight of 488.49 g/mol, XLogP of 5.74, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-cyanoquinolin-4-yl)amino]-N-[3-phosphanyl-5-(pyridin-4-ylamino)phenyl]benzamide is sourced from PubChem (CID 170232036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).