4-(2,1,3-benzothiadiazol-4-ylamino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile;5-(3,4-dimethoxyphenyl)-4-(isoquinolin-5-ylamino)pyridine-3-carbonitrile

C43H33N9O4S — CID 69094388

IUPAC4-(2,1,3-benzothiadiazol-4-ylamino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile;5-(3,4-dimethoxyphenyl)-4-(isoquinolin-5-ylamino)pyridine-3-carbonitrile
SMILESCOc1ccc(-c2cncc(C#N)c2Nc2cccc3cnccc23)cc1OC.COc1ccc(-c2cncc(C#N)c2Nc2cccc3nsnc23)cc1OC
InChIInChI=1S/C23H18N4O2.C20H15N5O2S/c1-28-21-7-6-15(10-22(21)29-2)19-14-26-13-17(11-24)23(19)27-20-5-3-4-16-12-25-9-8-18(16)20;1-26-17-7-6-12(8-18(17)27-2)14-11-22-10-13(9-21)19(14)23-15-4-3-5-16-20(15)25-28-24-16/h3-10,12-14H,1-2H3,(H,26,27);3-8,10-11H,1-2H3,(H,22,23)
InChIKeyLKUCVNPCSYATKZ-UHFFFAOYSA-N
MW771.86 g/mol
LogP9.32
Rot. Bonds10

About 4-(2,1,3-benzothiadiazol-4-ylamino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile;5-(3,4-dimethoxyphenyl)-4-(isoquinolin-5-ylamino)pyridine-3-carbonitrile

4-(2,1,3-benzothiadiazol-4-ylamino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile;5-(3,4-dimethoxyphenyl)-4-(isoquinolin-5-ylamino)pyridine-3-carbonitrile (PubChem CID 69094388) has the molecular formula C43H33N9O4S and a molecular weight of 771.86 g/mol. Its IUPAC name is 4-(2,1,3-benzothiadiazol-4-ylamino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile;5-(3,4-dimethoxyphenyl)-4-(isoquinolin-5-ylamino)pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(2,1,3-benzothiadiazol-4-ylamino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile;5-(3,4-dimethoxyphenyl)-4-(isoquinolin-5-ylamino)pyridine-3-carbonitrile
PubChem CID69094388
Molecular FormulaC43H33N9O4S
Molecular Weight771.86 g/mol
Exact Mass771.24
IUPAC Name4-(2,1,3-benzothiadiazol-4-ylamino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile;5-(3,4-dimethoxyphenyl)-4-(isoquinolin-5-ylamino)pyridine-3-carbonitrile
SMILESCOc1ccc(-c2cncc(C#N)c2Nc2cccc3cnccc23)cc1OC.COc1ccc(-c2cncc(C#N)c2Nc2cccc3nsnc23)cc1OC
InChIInChI=1S/C23H18N4O2.C20H15N5O2S/c1-28-21-7-6-15(10-22(21)29-2)19-14-26-13-17(11-24)23(19)27-20-5-3-4-16-12-25-9-8-18(16)20;1-26-17-7-6-12(8-18(17)27-2)14-11-22-10-13(9-21)19(14)23-15-4-3-5-16-20(15)25-28-24-16/h3-10,12-14H,1-2H3,(H,26,27);3-8,10-11H,1-2H3,(H,22,23)
InChIKeyLKUCVNPCSYATKZ-UHFFFAOYSA-N
XLogP9.32
TPSA173.01 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500771.86
LogP ≤ 59.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 4-(2,1,3-benzothiadiazol-4-ylamino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile;5-(3,4-dimethoxyphenyl)-4-(isoquinolin-5-ylamino)pyridine-3-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(2,1,3-benzothiadiazol-4-ylamino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile;5-(3,4-dimethoxyphenyl)-4-(isoquinolin-5-ylamino)pyridine-3-carbonitrile?
The IUPAC name of 4-(2,1,3-benzothiadiazol-4-ylamino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile;5-(3,4-dimethoxyphenyl)-4-(isoquinolin-5-ylamino)pyridine-3-carbonitrile (CID 69094388) is 4-(2,1,3-benzothiadiazol-4-ylamino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile;5-(3,4-dimethoxyphenyl)-4-(isoquinolin-5-ylamino)pyridine-3-carbonitrile.
What is the SMILES notation for 4-(2,1,3-benzothiadiazol-4-ylamino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile;5-(3,4-dimethoxyphenyl)-4-(isoquinolin-5-ylamino)pyridine-3-carbonitrile?
The canonical SMILES for 4-(2,1,3-benzothiadiazol-4-ylamino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile;5-(3,4-dimethoxyphenyl)-4-(isoquinolin-5-ylamino)pyridine-3-carbonitrile is COc1ccc(-c2cncc(C#N)c2Nc2cccc3cnccc23)cc1OC.COc1ccc(-c2cncc(C#N)c2Nc2cccc3nsnc23)cc1OC.
What is the InChIKey of 4-(2,1,3-benzothiadiazol-4-ylamino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile;5-(3,4-dimethoxyphenyl)-4-(isoquinolin-5-ylamino)pyridine-3-carbonitrile?
The InChIKey is LKUCVNPCSYATKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18N4O2.C20H15N5O2S/c1-28-21-7-6-15(10-22(21)29-2)19-14-26-13-17(11-24)23(19)27-20-5-3-4-16-12-25-9-8-18(16)20;1-26-17-7-6-12(8-18(17)27-2)14-11-22-10-13(9-21)19(14)23-15-4-3-5-16-20(15)25-28-24-16/h3-10,12-14H,1-2H3,(H,26,27);3-8,10-11H,1-2H3,(H,22,23).
What are the key properties of 4-(2,1,3-benzothiadiazol-4-ylamino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile;5-(3,4-dimethoxyphenyl)-4-(isoquinolin-5-ylamino)pyridine-3-carbonitrile?
4-(2,1,3-benzothiadiazol-4-ylamino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile;5-(3,4-dimethoxyphenyl)-4-(isoquinolin-5-ylamino)pyridine-3-carbonitrile has a molecular weight of 771.86 g/mol, XLogP of 9.32, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,1,3-benzothiadiazol-4-ylamino)-5-(3,4-dimethoxyphenyl)pyridine-3-carbonitrile;5-(3,4-dimethoxyphenyl)-4-(isoquinolin-5-ylamino)pyridine-3-carbonitrile is sourced from PubChem (CID 69094388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).