4-[[3-cyano-6-(pyridin-3-ylmethylamino)-1,7-naphthyridin-4-yl]amino]benzoic acid

C22H16N6O2 — CID 141161219

IUPAC4-[[3-cyano-6-(pyridin-3-ylmethylamino)-1,7-naphthyridin-4-yl]amino]benzoic acid
SMILESN#Cc1cnc2cnc(NCc3cccnc3)cc2c1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H16N6O2/c23-9-16-12-25-19-13-27-20(26-11-14-2-1-7-24-10-14)8-18(19)21(16)28-17-5-3-15(4-6-17)22(29)30/h1-8,10,12-13H,11H2,(H,25,28)(H,26,27)(H,29,30)
InChIKeyXFPMXUVXDSAXED-UHFFFAOYSA-N
MW396.41 g/mol
LogP3.95
Rot. Bonds6

About 4-[[3-cyano-6-(pyridin-3-ylmethylamino)-1,7-naphthyridin-4-yl]amino]benzoic acid

4-[[3-cyano-6-(pyridin-3-ylmethylamino)-1,7-naphthyridin-4-yl]amino]benzoic acid (PubChem CID 141161219) has the molecular formula C22H16N6O2 and a molecular weight of 396.41 g/mol. Its IUPAC name is 4-[[3-cyano-6-(pyridin-3-ylmethylamino)-1,7-naphthyridin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[3-cyano-6-(pyridin-3-ylmethylamino)-1,7-naphthyridin-4-yl]amino]benzoic acid
PubChem CID141161219
Molecular FormulaC22H16N6O2
Molecular Weight396.41 g/mol
Exact Mass396.13
IUPAC Name4-[[3-cyano-6-(pyridin-3-ylmethylamino)-1,7-naphthyridin-4-yl]amino]benzoic acid
SMILESN#Cc1cnc2cnc(NCc3cccnc3)cc2c1Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H16N6O2/c23-9-16-12-25-19-13-27-20(26-11-14-2-1-7-24-10-14)8-18(19)21(16)28-17-5-3-15(4-6-17)22(29)30/h1-8,10,12-13H,11H2,(H,25,28)(H,26,27)(H,29,30)
InChIKeyXFPMXUVXDSAXED-UHFFFAOYSA-N
XLogP3.95
TPSA123.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[[3-cyano-6-(pyridin-3-ylmethylamino)-1,7-naphthyridin-4-yl]amino]benzoic acid with MolForge

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Related Compounds

2-(pyridin-3-ylmethylamino)pyridine-4-carboxylic acid
CID 29037275
4-(3-chloro-4-fluoroanilino)-7-methyl-6-(pyridin-3-ylmethylamino)quinoline-3-carbonitrile
CID 69259031
6-[(3-bromophenyl)methylamino]-4-(3-chloro-4-fluoroanilino)-1,7-naphthyridine-3-carbonitrile
CID 175257756
1-[4-[[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112860818
4-[[6-(pyridin-3-ylmethylamino)pyrimidin-4-yl]amino]benzonitrile
CID 112860865
4-N,6-N-bis(pyridin-3-ylmethyl)-1,7-naphthyridine-4,6-diamine
CID 69183762
4-(3-chloro-4-fluoroanilino)-6-[(pyridin-3-ylamino)methyl]-1,7-naphthyridine-3-carbonitrile
CID 73011300
2-(pyridin-3-ylmethylamino)pyridine-4-carbonitrile
CID 29036481
4-[4-(pyridin-3-ylmethoxy)anilino]benzoic acid
CID 70036759
4-(3-chloroanilino)-8-iodo-6-(pyridin-3-ylmethylamino)quinoline-3-carbonitrile
CID 69258739
N-(4-tert-butylphenyl)-6-(pyridin-3-ylmethylamino)pyridine-3-carboxamide
CID 109157873
4-(3-cyanoanilino)-6-(2-morpholin-4-ylethylamino)-1,7-naphthyridine-3-carbonitrile
CID 69181974

Frequently Asked Questions

What is the IUPAC name of 4-[[3-cyano-6-(pyridin-3-ylmethylamino)-1,7-naphthyridin-4-yl]amino]benzoic acid?
The IUPAC name of 4-[[3-cyano-6-(pyridin-3-ylmethylamino)-1,7-naphthyridin-4-yl]amino]benzoic acid (CID 141161219) is 4-[[3-cyano-6-(pyridin-3-ylmethylamino)-1,7-naphthyridin-4-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[3-cyano-6-(pyridin-3-ylmethylamino)-1,7-naphthyridin-4-yl]amino]benzoic acid?
The canonical SMILES for 4-[[3-cyano-6-(pyridin-3-ylmethylamino)-1,7-naphthyridin-4-yl]amino]benzoic acid is N#Cc1cnc2cnc(NCc3cccnc3)cc2c1Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[3-cyano-6-(pyridin-3-ylmethylamino)-1,7-naphthyridin-4-yl]amino]benzoic acid?
The InChIKey is XFPMXUVXDSAXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16N6O2/c23-9-16-12-25-19-13-27-20(26-11-14-2-1-7-24-10-14)8-18(19)21(16)28-17-5-3-15(4-6-17)22(29)30/h1-8,10,12-13H,11H2,(H,25,28)(H,26,27)(H,29,30).
What are the key properties of 4-[[3-cyano-6-(pyridin-3-ylmethylamino)-1,7-naphthyridin-4-yl]amino]benzoic acid?
4-[[3-cyano-6-(pyridin-3-ylmethylamino)-1,7-naphthyridin-4-yl]amino]benzoic acid has a molecular weight of 396.41 g/mol, XLogP of 3.95, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-cyano-6-(pyridin-3-ylmethylamino)-1,7-naphthyridin-4-yl]amino]benzoic acid is sourced from PubChem (CID 141161219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).