N-[[4-(dimethylamino)phenyl]methyl]-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide

C31H28N6O2 — CID 91014727

IUPACN-[[4-(dimethylamino)phenyl]methyl]-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide
SMILESCN(C)c1ccc(CNC(=O)c2ccc(Nc3ccc(-c4ccc5c(O)[nH]cc5c4)n4ccnc34)cc2)cc1
InChIInChI=1S/C31H28N6O2/c1-36(2)25-10-3-20(4-11-25)18-33-30(38)21-5-8-24(9-6-21)35-27-13-14-28(37-16-15-32-29(27)37)22-7-12-26-23(17-22)19-34-31(26)39/h3-17,19,34-35,39H,18H2,1-2H3,(H,33,38)
InChIKeyUGXFOGKZNUOBMJ-UHFFFAOYSA-N
MW516.61 g/mol
LogP5.93
Rot. Bonds7

About N-[[4-(dimethylamino)phenyl]methyl]-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide

N-[[4-(dimethylamino)phenyl]methyl]-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide (PubChem CID 91014727) has the molecular formula C31H28N6O2 and a molecular weight of 516.61 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide
PubChem CID91014727
Molecular FormulaC31H28N6O2
Molecular Weight516.61 g/mol
Exact Mass516.23
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide
SMILESCN(C)c1ccc(CNC(=O)c2ccc(Nc3ccc(-c4ccc5c(O)[nH]cc5c4)n4ccnc34)cc2)cc1
InChIInChI=1S/C31H28N6O2/c1-36(2)25-10-3-20(4-11-25)18-33-30(38)21-5-8-24(9-6-21)35-27-13-14-28(37-16-15-32-29(27)37)22-7-12-26-23(17-22)19-34-31(26)39/h3-17,19,34-35,39H,18H2,1-2H3,(H,33,38)
InChIKeyUGXFOGKZNUOBMJ-UHFFFAOYSA-N
XLogP5.93
TPSA97.69 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.61
LogP ≤ 55.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

2-fluoro-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzoic acid
CID 91001798
5-[8-(4-pyridin-3-ylanilino)imidazo[1,2-a]pyridin-5-yl]-2H-isoindol-1-ol
CID 123432633
4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]methyl]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 90831550
[4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]-2-methylphenyl]-(3-propan-2-ylpyrrolidin-1-yl)methanone
CID 91418252
N-[[4-(dimethylamino)phenyl]methyl]-4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzenesulfonamide;4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]-N-[(3-pyrrol-1-ylphenyl)methyl]benzamide;5-[8-[4-(2-pyrrolidin-3-ylacetyl)anilino]imidazo[1,2-a]pyridin-5-yl]-2,3-dihydroisoindol-1-one
CID 158991214
N-[2-(diethylamino)ethyl]-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]methyl]benzenesulfonamide
CID 123459917
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-4-[[5-(1-oxo-2,3-dihydroisoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide
CID 24990032
4-(dimethylamino)-N-[(4-methylphenyl)methyl]benzamide
CID 669457
N-[(4-chlorophenyl)methyl]-2-[4-(dimethylamino)anilino]pyridine-4-carboxamide
CID 109170914
N-[[4-(dimethylamino)phenyl]methyl]-4-[4-(trifluoromethyl)-2-pyridinyl]benzamide
CID 59673779
5-[8-[[5-(hydroxymethyl)-1,3-thiazol-2-yl]amino]imidazo[1,2-a]pyrazin-5-yl]-2H-isoindol-1-ol
CID 136651703
5-[8-[4-(4-propan-2-ylpiperazine-1-carbonyl)anilino]imidazo[1,2-a]pyridin-5-yl]isoindol-1-one
CID 67120783

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide (CID 91014727) is N-[[4-(dimethylamino)phenyl]methyl]-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide is CN(C)c1ccc(CNC(=O)c2ccc(Nc3ccc(-c4ccc5c(O)[nH]cc5c4)n4ccnc34)cc2)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide?
The InChIKey is UGXFOGKZNUOBMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N6O2/c1-36(2)25-10-3-20(4-11-25)18-33-30(38)21-5-8-24(9-6-21)35-27-13-14-28(37-16-15-32-29(27)37)22-7-12-26-23(17-22)19-34-31(26)39/h3-17,19,34-35,39H,18H2,1-2H3,(H,33,38).
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide?
N-[[4-(dimethylamino)phenyl]methyl]-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide has a molecular weight of 516.61 g/mol, XLogP of 5.93, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-4-[[5-(1-hydroxy-2H-isoindol-5-yl)imidazo[1,2-a]pyridin-8-yl]amino]benzamide is sourced from PubChem (CID 91014727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).