4-[(3-cyanoisoquinolin-5-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide

C28H20N6O — CID 157043859

IUPAC4-[(3-cyanoisoquinolin-5-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide
SMILESN#Cc1cc2c(Nc3ccc(C(=O)Nc4ccc(Nc5ccncc5)cc4)cc3)cccc2cn1
InChIInChI=1S/C28H20N6O/c29-17-25-16-26-20(18-31-25)2-1-3-27(26)33-22-6-4-19(5-7-22)28(35)34-23-10-8-21(9-11-23)32-24-12-14-30-15-13-24/h1-16,18,33H,(H,30,32)(H,34,35)
InChIKeyJBCZIZJFAPXJIK-UHFFFAOYSA-N
MW456.51 g/mol
LogP6.24
Rot. Bonds6

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

4-[(3-cyanoisoquinolin-5-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide (PubChem CID 157043859) has the molecular formula C28H20N6O and a molecular weight of 456.51 g/mol. Its IUPAC name is 4-[(3-cyanoisoquinolin-5-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide.

Molecular Properties

Compound Name4-[(3-cyanoisoquinolin-5-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide
PubChem CID157043859
Molecular FormulaC28H20N6O
Molecular Weight456.51 g/mol
Exact Mass456.17
IUPAC Name4-[(3-cyanoisoquinolin-5-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide
SMILESN#Cc1cc2c(Nc3ccc(C(=O)Nc4ccc(Nc5ccncc5)cc4)cc3)cccc2cn1
InChIInChI=1S/C28H20N6O/c29-17-25-16-26-20(18-31-25)2-1-3-27(26)33-22-6-4-19(5-7-22)28(35)34-23-10-8-21(9-11-23)32-24-12-14-30-15-13-24/h1-16,18,33H,(H,30,32)(H,34,35)
InChIKeyJBCZIZJFAPXJIK-UHFFFAOYSA-N
XLogP6.24
TPSA102.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.51
LogP ≤ 56.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[(3-cyanoisoquinolin-5-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide with MolForge

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Related Compounds

N-[4-[(6-cyanoquinolin-4-yl)amino]phenyl]-4-(pyridin-4-ylamino)benzamide
CID 157044000
4-[(7-cyanoisoquinolin-1-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide
CID 157044061
4-(isoquinolin-5-ylamino)benzoic acid
CID 62232370
3-[(5-cyanoquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide
CID 166832939
4-[(6-cyanoquinolin-4-yl)amino]-N-[3-phosphanyl-5-(pyridin-4-ylamino)phenyl]benzamide
CID 170232036
N-[2-fluoro-5-(pyridin-4-ylamino)phenyl]-4-[(7-isocyanonaphthalen-1-yl)amino]benzamide
CID 169055275
N-[3-[(2-amino-4-pyridinyl)amino]phenyl]-4-(pyridin-4-ylamino)benzamide
CID 157043383
N-[4-[(2-cyanoimidazo[1,2-a]pyridin-5-yl)amino]phenyl]-4-(methylamino)benzamide
CID 164558005
3-[(6-ethynylquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide
CID 163915964
4-[(6-ethylquinolin-4-yl)amino]-N-[3-(pyridin-4-ylamino)phenyl]benzamide
CID 170225786
4-amino-N-[3-(pyridin-4-ylamino)phenyl]benzamide
CID 155404523
N-[4-(quinolin-8-ylamino)phenyl]pyridine-3-carboxamide
CID 112989314

Frequently Asked Questions

What is the IUPAC name of 4-[(3-cyanoisoquinolin-5-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide?
The IUPAC name of 4-[(3-cyanoisoquinolin-5-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide (CID 157043859) is 4-[(3-cyanoisoquinolin-5-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide.
What is the SMILES notation for 4-[(3-cyanoisoquinolin-5-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide?
The canonical SMILES for 4-[(3-cyanoisoquinolin-5-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide is N#Cc1cc2c(Nc3ccc(C(=O)Nc4ccc(Nc5ccncc5)cc4)cc3)cccc2cn1.
What is the InChIKey of 4-[(3-cyanoisoquinolin-5-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide?
The InChIKey is JBCZIZJFAPXJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N6O/c29-17-25-16-26-20(18-31-25)2-1-3-27(26)33-22-6-4-19(5-7-22)28(35)34-23-10-8-21(9-11-23)32-24-12-14-30-15-13-24/h1-16,18,33H,(H,30,32)(H,34,35).
What are the key properties of 4-[(3-cyanoisoquinolin-5-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide?
4-[(3-cyanoisoquinolin-5-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide has a molecular weight of 456.51 g/mol, XLogP of 6.24, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-cyanoisoquinolin-5-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide is sourced from PubChem (CID 157043859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).