ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(2-methoxypyrimidin-5-yl)-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(4-methoxy-2-pyridinyl)-6-(4-methyl-3-oxopyrazin-1-ium-1-yl)-1H-benzimidazol-2-yl]urea

C63H61FN21O8+ — CID 159824850

IUPACethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(2-methoxypyrimidin-5-yl)-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(4-methoxy-2-pyridinyl)-6-(4-methyl-3-oxopyrazin-1-ium-1-yl)-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3cc(OC)ccn3)cc(-[n+]3ccn(C)c(=O)c3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3cnc(OC)nc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ccccn3)cc(-n3cnc(C(=O)NC4CC4)c3)cc2[nH]1
InChIInChI=1S/C22H21N7O3.C21H21N7O3.C20H18FN7O2/c1-2-32-22(31)28-21-26-17-10-14(9-15(19(17)27-21)16-5-3-4-8-23-16)29-11-18(24-12-29)20(30)25-13-6-7-13;1-4-22-21(30)26-20-24-17-10-13(28-8-7-27(2)18(29)12-28)9-15(19(17)25-20)16-11-14(31-3)5-6-23-16;1-3-22-19(29)28-18-26-15-8-11(12-9-24-20(30-2)25-10-12)7-13(17(15)27-18)16-14(21)5-4-6-23-16/h3-5,8-13H,2,6-7H2,1H3,(H,25,30)(H2,26,27,28,31);5-12H,4H2,1-3H3,(H2,22,29,30);4-10H,3H2,1-2H3,(H3,22,26,27,28,29)/p+1
InChIKeyKCLWDHGSMKZHSB-UHFFFAOYSA-O
MW1259.32 g/mol
LogP8.39
Rot. Bonds16

About ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(2-methoxypyrimidin-5-yl)-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(4-methoxy-2-pyridinyl)-6-(4-methyl-3-oxopyrazin-1-ium-1-yl)-1H-benzimidazol-2-yl]urea

ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(2-methoxypyrimidin-5-yl)-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(4-methoxy-2-pyridinyl)-6-(4-methyl-3-oxopyrazin-1-ium-1-yl)-1H-benzimidazol-2-yl]urea (PubChem CID 159824850) has the molecular formula C63H61FN21O8+ and a molecular weight of 1259.32 g/mol. Its IUPAC name is ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(2-methoxypyrimidin-5-yl)-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(4-methoxy-2-pyridinyl)-6-(4-methyl-3-oxopyrazin-1-ium-1-yl)-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Nameethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(2-methoxypyrimidin-5-yl)-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(4-methoxy-2-pyridinyl)-6-(4-methyl-3-oxopyrazin-1-ium-1-yl)-1H-benzimidazol-2-yl]urea
PubChem CID159824850
Molecular FormulaC63H61FN21O8+
Molecular Weight1259.32 g/mol
Exact Mass1258.50
IUPAC Nameethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(2-methoxypyrimidin-5-yl)-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(4-methoxy-2-pyridinyl)-6-(4-methyl-3-oxopyrazin-1-ium-1-yl)-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3cc(OC)ccn3)cc(-[n+]3ccn(C)c(=O)c3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3cnc(OC)nc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ccccn3)cc(-n3cnc(C(=O)NC4CC4)c3)cc2[nH]1
InChIInChI=1S/C22H21N7O3.C21H21N7O3.C20H18FN7O2/c1-2-32-22(31)28-21-26-17-10-14(9-15(19(17)27-21)16-5-3-4-8-23-16)29-11-18(24-12-29)20(30)25-13-6-7-13;1-4-22-21(30)26-20-24-17-10-13(28-8-7-27(2)18(29)12-28)9-15(19(17)25-20)16-11-14(31-3)5-6-23-16;1-3-22-19(29)28-18-26-15-8-11(12-9-24-20(30-2)25-10-12)7-13(17(15)27-18)16-14(21)5-4-6-23-16/h3-5,8-13H,2,6-7H2,1H3,(H,25,30)(H2,26,27,28,31);5-12H,4H2,1-3H3,(H2,22,29,30);4-10H,3H2,1-2H3,(H3,22,26,27,28,29)/p+1
InChIKeyKCLWDHGSMKZHSB-UHFFFAOYSA-O
XLogP8.39
TPSA362.34 Ų
H-Bond Donors9
H-Bond Acceptors19
Rotatable Bonds16
Heavy Atoms93
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001259.32
LogP ≤ 58.39
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(2-methoxypyrimidin-5-yl)-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(4-methoxy-2-pyridinyl)-6-(4-methyl-3-oxopyrazin-1-ium-1-yl)-1H-benzimidazol-2-yl]urea with MolForge

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Related Compounds

N-tert-butyl-1-[2-(ethylcarbamoylamino)-7-(4-methoxy-2-pyridinyl)-3H-benzimidazol-5-yl]imidazole-4-carboxamide
CID 44132006
1-[2-(ethylcarbamoylamino)-7-(4-methoxy-2-pyridinyl)-3H-benzimidazol-5-yl]-N-[(1S)-1-phenylethyl]imidazole-4-carboxamide
CID 71232485
methyl N-[(2S)-1-[(2S)-2-[5-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-4-phenylmethoxypyrimidin-2-yl]-1H-indol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 90369905
Tert-butyl 4-[4-[[2-[3-[[2-[1-[[4-[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-2-methoxyphenyl]phenyl]methyl]-3-methyl-2,6-dioxopurin-7-yl]-1-(2-methyl-4-pyridin-4-ylanilino)ethoxy]methyl]-1-methyl-2,6-dioxopurin-7-yl]acetyl]amino]phenyl]-3-methylpiperazine-1-carboxylate
CID 123307197
ethyl N-[6-[1-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[1-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-[1-(1-methylpiperidin-4-yl)-2-oxo-4-pyridinyl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea
CID 157053774
N-cyclopropyl-1-[2-(ethylcarbamoylamino)-7-pyridin-1-ium-1-yl-3H-benzimidazol-5-yl]imidazole-4-carboxamide;1-ethyl-3-[4-(4-methoxy-2-pyridinyl)-6-pyrimidin-5-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(6-methoxy-2-pyridinyl)-6-pyrimidin-5-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(4-methyl-2-pyridinyl)-6-[2-oxo-1-(2-oxobutyl)-4-pyridinyl]-1H-benzimidazol-2-yl]urea
CID 157264075
1-[4-[4-[2-(dimethylamino)ethoxy]-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[4-[4-[2-(dimethylamino)ethoxy]-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-(3-fluoro-2-pyridinyl)-6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate
CID 157334641
N-tert-butyl-1-[2-(ethylcarbamoylamino)-7-(4-methoxy-2-pyridinyl)-3H-benzimidazol-5-yl]imidazole-4-carboxamide;methane
CID 157437647
1-ethyl-3-[4-(4-methoxy-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(6-methoxy-2-pyridinyl)-6-pyrimidin-5-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(4-methyl-2-pyridinyl)-6-[2-oxo-1-(2-oxobutyl)-4-pyridinyl]-1H-benzimidazol-2-yl]urea
CID 157438224
1-[6-(4-cyanoimidazol-1-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-ethyl-3-[4-[4-(2-methoxyethoxy)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-[4-(3-methylbutanoyl)imidazol-1-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(1-methylimidazol-4-yl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea
CID 157451886
1-[4-[4-[2-(dimethylamino)ethoxy]-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;ethyl N-[4-[4-[2-(dimethylamino)ethoxy]-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[1-[(1S)-1-(3-methoxyphenyl)ethyl]-2-methyl-6-oxo-4-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-(1-morpholin-4-ylethyl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate
CID 157571266
1-[4-(4-ethoxy-2-pyridinyl)-6-(2-methoxypyrimidin-5-yl)-1H-benzimidazol-2-yl]-3-ethylurea;1-[4-(4-ethoxy-2-pyridinyl)-6-pyridin-3-yl-1H-benzimidazol-2-yl]-3-ethylurea;1-[2-(ethylcarbamoylamino)-7-pyridin-2-yl-3H-benzimidazol-5-yl]-N-[(4-fluorophenyl)methyl]imidazole-4-carboxamide;1-ethyl-3-[4-(4-methoxy-2-pyridinyl)-6-(2-methoxypyrimidin-5-yl)-1H-benzimidazol-2-yl]urea
CID 157581043

Frequently Asked Questions

What is the IUPAC name of ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(2-methoxypyrimidin-5-yl)-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(4-methoxy-2-pyridinyl)-6-(4-methyl-3-oxopyrazin-1-ium-1-yl)-1H-benzimidazol-2-yl]urea?
The IUPAC name of ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(2-methoxypyrimidin-5-yl)-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(4-methoxy-2-pyridinyl)-6-(4-methyl-3-oxopyrazin-1-ium-1-yl)-1H-benzimidazol-2-yl]urea (CID 159824850) is ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(2-methoxypyrimidin-5-yl)-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(4-methoxy-2-pyridinyl)-6-(4-methyl-3-oxopyrazin-1-ium-1-yl)-1H-benzimidazol-2-yl]urea.
What is the SMILES notation for ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(2-methoxypyrimidin-5-yl)-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(4-methoxy-2-pyridinyl)-6-(4-methyl-3-oxopyrazin-1-ium-1-yl)-1H-benzimidazol-2-yl]urea?
The canonical SMILES for ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(2-methoxypyrimidin-5-yl)-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(4-methoxy-2-pyridinyl)-6-(4-methyl-3-oxopyrazin-1-ium-1-yl)-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(-c3cc(OC)ccn3)cc(-[n+]3ccn(C)c(=O)c3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3cnc(OC)nc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ccccn3)cc(-n3cnc(C(=O)NC4CC4)c3)cc2[nH]1.
What is the InChIKey of ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(2-methoxypyrimidin-5-yl)-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(4-methoxy-2-pyridinyl)-6-(4-methyl-3-oxopyrazin-1-ium-1-yl)-1H-benzimidazol-2-yl]urea?
The InChIKey is KCLWDHGSMKZHSB-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H21N7O3.C21H21N7O3.C20H18FN7O2/c1-2-32-22(31)28-21-26-17-10-14(9-15(19(17)27-21)16-5-3-4-8-23-16)29-11-18(24-12-29)20(30)25-13-6-7-13;1-4-22-21(30)26-20-24-17-10-13(28-8-7-27(2)18(29)12-28)9-15(19(17)25-20)16-11-14(31-3)5-6-23-16;1-3-22-19(29)28-18-26-15-8-11(12-9-24-20(30-2)25-10-12)7-13(17(15)27-18)16-14(21)5-4-6-23-16/h3-5,8-13H,2,6-7H2,1H3,(H,25,30)(H2,26,27,28,31);5-12H,4H2,1-3H3,(H2,22,29,30);4-10H,3H2,1-2H3,(H3,22,26,27,28,29)/p+1.
What are the key properties of ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(2-methoxypyrimidin-5-yl)-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(4-methoxy-2-pyridinyl)-6-(4-methyl-3-oxopyrazin-1-ium-1-yl)-1H-benzimidazol-2-yl]urea?
ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(2-methoxypyrimidin-5-yl)-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(4-methoxy-2-pyridinyl)-6-(4-methyl-3-oxopyrazin-1-ium-1-yl)-1H-benzimidazol-2-yl]urea has a molecular weight of 1259.32 g/mol, XLogP of 8.39, 16 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(2-methoxypyrimidin-5-yl)-1H-benzimidazol-2-yl]urea;1-ethyl-3-[4-(4-methoxy-2-pyridinyl)-6-(4-methyl-3-oxopyrazin-1-ium-1-yl)-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 159824850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).