4-[(7-cyanoisoquinolin-1-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide

C28H20N6O — CID 157044061

IUPAC4-[(7-cyanoisoquinolin-1-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide
SMILESN#Cc1ccc2ccnc(Nc3ccc(C(=O)Nc4ccc(Nc5ccncc5)cc4)cc3)c2c1
InChIInChI=1S/C28H20N6O/c29-18-19-1-2-20-11-16-31-27(26(20)17-19)33-23-5-3-21(4-6-23)28(35)34-24-9-7-22(8-10-24)32-25-12-14-30-15-13-25/h1-17H,(H,30,32)(H,31,33)(H,34,35)
InChIKeyLDUXKWZPBGZFKQ-UHFFFAOYSA-N
MW456.51 g/mol
LogP6.24
Rot. Bonds6

About 4-[(7-cyanoisoquinolin-1-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide

4-[(7-cyanoisoquinolin-1-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide (PubChem CID 157044061) has the molecular formula C28H20N6O and a molecular weight of 456.51 g/mol. Its IUPAC name is 4-[(7-cyanoisoquinolin-1-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide.

Molecular Properties

Compound Name4-[(7-cyanoisoquinolin-1-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide
PubChem CID157044061
Molecular FormulaC28H20N6O
Molecular Weight456.51 g/mol
Exact Mass456.17
IUPAC Name4-[(7-cyanoisoquinolin-1-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide
SMILESN#Cc1ccc2ccnc(Nc3ccc(C(=O)Nc4ccc(Nc5ccncc5)cc4)cc3)c2c1
InChIInChI=1S/C28H20N6O/c29-18-19-1-2-20-11-16-31-27(26(20)17-19)33-23-5-3-21(4-6-23)28(35)34-24-9-7-22(8-10-24)32-25-12-14-30-15-13-25/h1-17H,(H,30,32)(H,31,33)(H,34,35)
InChIKeyLDUXKWZPBGZFKQ-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-[(7-cyanoisoquinolin-1-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-[(6-cyanoquinolin-4-yl)amino]-N-[3-phosphanyl-5-(pyridin-4-ylamino)phenyl]benzamide
CID 170232036
4-cyano-N-[4-(pyridin-4-ylmethyl)phenyl]benzamide
CID 46799159
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
2-[(7-cyanoisoquinolin-1-yl)amino]-3-hydroxypropanoic acid
CID 82570945
4-[(3-cyanoisoquinolin-5-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide
CID 157043859
N-(3-cyanophenyl)pyridine-4-carboxamide
CID 734714
6-[(6-cyanoquinolin-4-yl)amino]-N-[3-(pyridin-4-ylamino)phenyl]pyridine-2-carboxamide
CID 157042999
4-(4-cyanoanilino)-N-(3-cyanophenyl)pyridine-2-carboxamide
CID 109222713
4-anilino-N-(4-cyanophenyl)pyridine-2-carboxamide
CID 109218921
3-[(6-ethynylquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide
CID 163915964

Frequently Asked Questions

What is the IUPAC name of 4-[(7-cyanoisoquinolin-1-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide?
The IUPAC name of 4-[(7-cyanoisoquinolin-1-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide (CID 157044061) is 4-[(7-cyanoisoquinolin-1-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide.
What is the SMILES notation for 4-[(7-cyanoisoquinolin-1-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide?
The canonical SMILES for 4-[(7-cyanoisoquinolin-1-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide is N#Cc1ccc2ccnc(Nc3ccc(C(=O)Nc4ccc(Nc5ccncc5)cc4)cc3)c2c1.
What is the InChIKey of 4-[(7-cyanoisoquinolin-1-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide?
The InChIKey is LDUXKWZPBGZFKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20N6O/c29-18-19-1-2-20-11-16-31-27(26(20)17-19)33-23-5-3-21(4-6-23)28(35)34-24-9-7-22(8-10-24)32-25-12-14-30-15-13-25/h1-17H,(H,30,32)(H,31,33)(H,34,35).
What are the key properties of 4-[(7-cyanoisoquinolin-1-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide?
4-[(7-cyanoisoquinolin-1-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-[(7-cyanoisoquinolin-1-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide is sourced from PubChem (CID 157044061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).