5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1-methylpyrazol-4-yl)-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile

C82H80N14O7 — CID 158183654

IUPAC5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1-methylpyrazol-4-yl)-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCN1CCN(c2ccc(-c3nc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)cccc4[nH]3)cc2)CC1.Cn1cc(-c2nc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)cccc3[nH]2)cn1.N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)nc23)ccc1OC1CCOCC1
InChIInChI=1S/C30H31N5O2.C29H28N4O3.C23H21N5O2/c1-34-13-15-35(16-14-34)24-8-5-21(6-9-24)30-32-27-4-2-3-26(29(27)33-30)22-7-10-28(23(19-22)20-31)37-25-11-17-36-18-12-25;30-19-22-18-21(6-9-27(22)36-24-10-14-34-15-11-24)25-2-1-3-26-28(25)32-29(31-26)20-4-7-23(8-5-20)33-12-16-35-17-13-33;1-28-14-17(13-25-28)23-26-20-4-2-3-19(22(20)27-23)15-5-6-21(16(11-15)12-24)30-18-7-9-29-10-8-18/h2-10,19,25H,11-18H2,1H3,(H,32,33);1-9,18,24H,10-17H2,(H,31,32);2-6,11,13-14,18H,7-10H2,1H3,(H,26,27)
InChIKeyFYWVVWDCGYOINR-UHFFFAOYSA-N
MW1373.63 g/mol
LogP14.30
Rot. Bonds14

About 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1-methylpyrazol-4-yl)-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile

5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1-methylpyrazol-4-yl)-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 158183654) has the molecular formula C82H80N14O7 and a molecular weight of 1373.63 g/mol. Its IUPAC name is 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1-methylpyrazol-4-yl)-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

Compound Name5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1-methylpyrazol-4-yl)-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile
PubChem CID158183654
Molecular FormulaC82H80N14O7
Molecular Weight1373.63 g/mol
Exact Mass1372.63
IUPAC Name5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1-methylpyrazol-4-yl)-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile
SMILESCN1CCN(c2ccc(-c3nc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)cccc4[nH]3)cc2)CC1.Cn1cc(-c2nc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)cccc3[nH]2)cn1.N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)nc23)ccc1OC1CCOCC1
InChIInChI=1S/C30H31N5O2.C29H28N4O3.C23H21N5O2/c1-34-13-15-35(16-14-34)24-8-5-21(6-9-24)30-32-27-4-2-3-26(29(27)33-30)22-7-10-28(23(19-22)20-31)37-25-11-17-36-18-12-25;30-19-22-18-21(6-9-27(22)36-24-10-14-34-15-11-24)25-2-1-3-26-28(25)32-29(31-26)20-4-7-23(8-5-20)33-12-16-35-17-13-33;1-28-14-17(13-25-28)23-26-20-4-2-3-19(22(20)27-23)15-5-6-21(16(11-15)12-24)30-18-7-9-29-10-8-18/h2-10,19,25H,11-18H2,1H3,(H,32,33);1-9,18,24H,10-17H2,(H,31,32);2-6,11,13-14,18H,7-10H2,1H3,(H,26,27)
InChIKeyFYWVVWDCGYOINR-UHFFFAOYSA-N
XLogP14.30
TPSA249.56 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms103
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001373.63
LogP ≤ 514.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Analyze 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1-methylpyrazol-4-yl)-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile with MolForge

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Related Compounds

Targaprimir-96
CID 90479856
US10072001, Example 177
CID 118537575
US10072001, Example 307
CID 118537871
N-[3-[4-[[[2-[[2-[[2-[[2-[[2-[(2-amino-2-oxoethyl)-[[1-[3-[4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanoylamino]propyl]triazol-4-yl]methyl]amino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]-propylamino]-2-oxoethyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-2-yl]phenoxy]butanamide
CID 171347279
N-[3-[4-[[(2-amino-2-oxoethyl)-[2-[[2-[4-[3-[6-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]-1H-benzimidazol-2-yl]phenoxy]butanoyl-prop-2-enylamino]acetyl]-prop-2-enylamino]acetyl]amino]methyl]triazol-1-yl]propyl]-4-[2,6-ditert-butyl-4-[6-(4-methylpiperazin-1-yl)-1H-benzimidazol-2-yl]phenoxy]butanamide
CID 171356871
US10072001, Example 401
CID 118551997
N-[3-[2-[5-(5-cyclohexyloxy-3-pyridinyl)-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 136937020
N-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 136937024
4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-imidazo[4,5-c]pyridine
CID 136937092
3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]-5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridine
CID 136943280
N-[[5-[1-[1-[3-[3-fluoro-5-[2-(5-pyrimidin-5-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-benzimidazol-4-yl]phenoxy]propyl]pyrrolidin-3-yl]-3-[4-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-benzimidazol-2-yl]pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]methyl]-1-phenylmethanamine
CID 137087283
1-[3-fluoro-5-[2-[5-[5-(2-pyrrolidin-1-ylethoxy)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 137109727

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1-methylpyrazol-4-yl)-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The IUPAC name of 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1-methylpyrazol-4-yl)-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 158183654) is 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1-methylpyrazol-4-yl)-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile.
What is the SMILES notation for 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1-methylpyrazol-4-yl)-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The canonical SMILES for 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1-methylpyrazol-4-yl)-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile is CN1CCN(c2ccc(-c3nc4c(-c5ccc(OC6CCOCC6)c(C#N)c5)cccc4[nH]3)cc2)CC1.Cn1cc(-c2nc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)cccc3[nH]2)cn1.N#Cc1cc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)nc23)ccc1OC1CCOCC1.
What is the InChIKey of 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1-methylpyrazol-4-yl)-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
The InChIKey is FYWVVWDCGYOINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O2.C29H28N4O3.C23H21N5O2/c1-34-13-15-35(16-14-34)24-8-5-21(6-9-24)30-32-27-4-2-3-26(29(27)33-30)22-7-10-28(23(19-22)20-31)37-25-11-17-36-18-12-25;30-19-22-18-21(6-9-27(22)36-24-10-14-34-15-11-24)25-2-1-3-26-28(25)32-29(31-26)20-4-7-23(8-5-20)33-12-16-35-17-13-33;1-28-14-17(13-25-28)23-26-20-4-2-3-19(22(20)27-23)15-5-6-21(16(11-15)12-24)30-18-7-9-29-10-8-18/h2-10,19,25H,11-18H2,1H3,(H,32,33);1-9,18,24H,10-17H2,(H,31,32);2-6,11,13-14,18H,7-10H2,1H3,(H,26,27).
What are the key properties of 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1-methylpyrazol-4-yl)-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile?
5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1-methylpyrazol-4-yl)-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 1373.63 g/mol, XLogP of 14.30, 14 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(1-methylpyrazol-4-yl)-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-benzimidazol-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 158183654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).