3-[1-hydroxy-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethyl]benzonitrile

C25H21N7O2 — CID 135553279

IUPAC3-[1-hydroxy-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethyl]benzonitrile
SMILESCc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(O)c4cccc(C#N)c4)cc[nH]c3=O)nc12
InChIInChI=1S/C25H21N7O2/c1-15-9-18(32-8-7-27-14-32)11-20-23(15)31-24(30-20)22-19(5-6-28-25(22)34)29-13-21(33)17-4-2-3-16(10-17)12-26/h2-11,14,21,33H,13H2,1H3,(H,30,31)(H2,28,29,34)
InChIKeyCUIKHKQELSFEHB-UHFFFAOYSA-N
MW451.49 g/mol
LogP3.43
Rot. Bonds6

About 3-[1-hydroxy-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethyl]benzonitrile

3-[1-hydroxy-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethyl]benzonitrile (PubChem CID 135553279) has the molecular formula C25H21N7O2 and a molecular weight of 451.49 g/mol. Its IUPAC name is 3-[1-hydroxy-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethyl]benzonitrile.

Molecular Properties

Compound Name3-[1-hydroxy-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethyl]benzonitrile
PubChem CID135553279
Molecular FormulaC25H21N7O2
Molecular Weight451.49 g/mol
Exact Mass451.18
IUPAC Name3-[1-hydroxy-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethyl]benzonitrile
SMILESCc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(O)c4cccc(C#N)c4)cc[nH]c3=O)nc12
InChIInChI=1S/C25H21N7O2/c1-15-9-18(32-8-7-27-14-32)11-20-23(15)31-24(30-20)22-19(5-6-28-25(22)34)29-13-21(33)17-4-2-3-16(10-17)12-26/h2-11,14,21,33H,13H2,1H3,(H,30,31)(H2,28,29,34)
InChIKeyCUIKHKQELSFEHB-UHFFFAOYSA-N
XLogP3.43
TPSA135.41 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

(S)-4-(2-(3-chlorophenyl)-2-hydroxyethylamino)-3-(6-(4-hydroxypiperidin-1-yl)-4-methyl-1H-benzo[d]imidazol-2-yl)pyridin-2(1H)-one
CID 135960711
(S)-3-(4-(2-(4-(2-(3-chlorophenyl)-2-hydroxyethylamino)-2-oxo-1,2-dihydropyridin-3-yl)-7-methyl-1H-benzo[d]imidazol-5-yl)piperazin-1-yl)propanenitrile
CID 135423375
3-(6-(1H-imidazol-1-yl)-4-methyl-1H-benzo[d]imidazol-2-yl)-4-((S)-3-(3-fluorophenyl)-1-hydroxypropan-2-ylamino)pyridin-2(1H)-one
CID 135424490
N-(3-(2-(3-(6-(1H-imidazol-1-yl)-4-methyl-1H-benzo[d]imidazol-2-yl)-2-oxo-1,2-dihydropyridin-4-ylamino)-1-hydroxyethyl)phenyl)methanesulfonamide
CID 135452916
3-(6-(1H-imidazol-1-yl)-4-methyl-1H-benzo[d]imidazol-2-yl)-4-(2-(3-chloro-4-fluorophenyl)-2-hydroxyethylamino)pyridin-2(1H)-one
CID 135454939
3-(6-(1H-imidazol-1-yl)-4-methyl-1H-benzo[d]imidazol-2-yl)-4-(2-(3-bromophenyl)-2-hydroxyethylamino)pyridin-2(1H)-one
CID 135469646
3-(6-(1H-imidazol-1-yl)-4-methyl-1H-benzo[d]imidazol-2-yl)-4-(2-hydroxy-2-(3-hydroxyphenyl)ethylamino)pyridin-2(1H)-one
CID 135530495
3-(6-(1H-imidazol-1-yl)-4-methyl-1H-benzo[d]imidazol-2-yl)-4-(2-hydroxy-2-phenylethylamino)pyridin-2(1H)-one
CID 135542937
(S)-4-(2-(3-chlorophenyl)-2-hydroxyethylamino)-3-(4-methyl-6-(4-methylpiperazin-1-yl)-1H-benzo[d]imidazol-2-yl)pyridin-2(1H)-one
CID 135553232
(S)-2-(4-(2-(4-(2-(3-chlorophenyl)-2-hydroxyethylamino)-2-oxo-1,2-dihydropyridin-3-yl)-4-methyl-1H-benzo[d]imidazol-6-yl)piperazin-1-yl)acetonitrile
CID 135553240
3-(5-(1H-imidazol-1-yl)-7-methyl-1H-benzo[d]imidazol-2-yl)-4-(2-(2-chlorophenyl)-2-hydroxyethylamino)pyridin-2(1H)-one
CID 135553383
3-(6-(1H-imidazol-1-yl)-4-methyl-1H-benzo[d]imidazol-2-yl)-4-((S)-3-(2-bromophenyl)-1-hydroxypropan-2-ylamino)pyridin-2(1H)-one
CID 135611169

Frequently Asked Questions

What is the IUPAC name of 3-[1-hydroxy-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethyl]benzonitrile?
The IUPAC name of 3-[1-hydroxy-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethyl]benzonitrile (CID 135553279) is 3-[1-hydroxy-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethyl]benzonitrile.
What is the SMILES notation for 3-[1-hydroxy-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethyl]benzonitrile?
The canonical SMILES for 3-[1-hydroxy-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethyl]benzonitrile is Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(O)c4cccc(C#N)c4)cc[nH]c3=O)nc12.
What is the InChIKey of 3-[1-hydroxy-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethyl]benzonitrile?
The InChIKey is CUIKHKQELSFEHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N7O2/c1-15-9-18(32-8-7-27-14-32)11-20-23(15)31-24(30-20)22-19(5-6-28-25(22)34)29-13-21(33)17-4-2-3-16(10-17)12-26/h2-11,14,21,33H,13H2,1H3,(H,30,31)(H2,28,29,34).
What are the key properties of 3-[1-hydroxy-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethyl]benzonitrile?
3-[1-hydroxy-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethyl]benzonitrile has a molecular weight of 451.49 g/mol, XLogP of 3.43, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-hydroxy-2-[[3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-2-oxo-1H-pyridin-4-yl]amino]ethyl]benzonitrile is sourced from PubChem (CID 135553279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).