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

C87H87N28O9+ — CID 157264075

IUPACN-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
SMILESCCNC(=O)Nc1nc2c(-[n+]3ccccc3)cc(-n3cnc(C(=O)NC4CC4)c3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3cc(C)ccn3)cc(-c3ccn(CC(=O)CC)c(=O)c3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3cc(OC)ccn3)cc(-c3cncnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3cccc(OC)n3)cc(-c3cncnc3)cc2[nH]1
InChIInChI=1S/C25H26N6O3.C22H22N8O2.2C20H19N7O2/c1-4-18(32)14-31-9-7-16(13-22(31)33)17-11-19(20-10-15(3)6-8-27-20)23-21(12-17)28-24(29-23)30-25(34)26-5-2;1-2-23-22(32)28-21-26-16-10-15(11-18(19(16)27-21)29-8-4-3-5-9-29)30-12-17(24-13-30)20(31)25-14-6-7-14;1-3-23-20(28)27-19-25-17-7-12(13-9-21-11-22-10-13)6-15(18(17)26-19)16-8-14(29-2)4-5-24-16;1-3-23-20(28)27-19-25-16-8-12(13-9-21-11-22-10-13)7-14(18(16)26-19)15-5-4-6-17(24-15)29-2/h6-13H,4-5,14H2,1-3H3,(H3,26,28,29,30,34);3-5,8-14H,2,6-7H2,1H3,(H3-,23,25,26,27,28,31,32);2*4-11H,3H2,1-2H3,(H3,23,25,26,27,28)/p+1
InChIKeyCUIJRKOJYQBKSK-UHFFFAOYSA-O
MW1668.84 g/mol
LogP12.41
Rot. Bonds23

About 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

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 (PubChem CID 157264075) has the molecular formula C87H87N28O9+ and a molecular weight of 1668.84 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID157264075
Molecular FormulaC87H87N28O9+
Molecular Weight1668.84 g/mol
Exact Mass1667.72
IUPAC NameN-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
SMILESCCNC(=O)Nc1nc2c(-[n+]3ccccc3)cc(-n3cnc(C(=O)NC4CC4)c3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3cc(C)ccn3)cc(-c3ccn(CC(=O)CC)c(=O)c3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3cc(OC)ccn3)cc(-c3cncnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3cccc(OC)n3)cc(-c3cncnc3)cc2[nH]1
InChIInChI=1S/C25H26N6O3.C22H22N8O2.2C20H19N7O2/c1-4-18(32)14-31-9-7-16(13-22(31)33)17-11-19(20-10-15(3)6-8-27-20)23-21(12-17)28-24(29-23)30-25(34)26-5-2;1-2-23-22(32)28-21-26-16-10-15(11-18(19(16)27-21)29-8-4-3-5-9-29)30-12-17(24-13-30)20(31)25-14-6-7-14;1-3-23-20(28)27-19-25-17-7-12(13-9-21-11-22-10-13)6-15(18(17)26-19)16-8-14(29-2)4-5-24-16;1-3-23-20(28)27-19-25-16-8-12(13-9-21-11-22-10-13)7-14(18(16)26-19)15-5-4-6-17(24-15)29-2/h6-13H,4-5,14H2,1-3H3,(H3,26,28,29,30,34);3-5,8-14H,2,6-7H2,1H3,(H3-,23,25,26,27,28,31,32);2*4-11H,3H2,1-2H3,(H3,23,25,26,27,28)/p+1
InChIKeyCUIJRKOJYQBKSK-UHFFFAOYSA-O
XLogP12.41
TPSA477.80 Ų
H-Bond Donors13
H-Bond Acceptors23
Rotatable Bonds23
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001668.84
LogP ≤ 512.41
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(E)-N-[3-[3-(7H-cyclopenta[b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-methoxy-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]but-2-enamide
CID 159746752
(E)-4-(dimethylamino)-N-[3-methoxy-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-methoxy-5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)phenyl]but-2-enamide;N-[3-methoxy-5-[3-(2-methylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]prop-2-enamide
CID 160026371
(E)-4-(dimethylamino)-N-[3-methoxy-5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-5-(trifluoromethyl)phenyl]but-2-enamide;N-[3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]prop-2-enamide
CID 160436483
(E)-N-[3-[3-(7H-cyclopenta[b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]-4-(dimethylamino)but-2-enamide;(E)-4-(dimethylamino)-N-[3-methoxy-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(2-methoxy-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-methoxy-5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide;N-[3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[5-(3-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)-3-pyridinyl]prop-2-enamide
CID 160688996
6-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-2-[1-(2-methylpropyl)indol-5-yl]pyrimidine-4-carboxamide;1-[6-(3-methoxy-1H-indol-5-yl)-2-pyridinyl]-2-[4-(trifluoromethyl)phenyl]ethanone;2-[1-(4-methylphenyl)benzimidazol-5-yl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide;2-[3-(4-methylphenyl)benzimidazol-5-yl]-6-[(2-oxopyrrolidin-3-yl)amino]pyrimidine-4-carboxamide;6-[1-(2-methylpropyl)indol-5-yl]pyridine-2-carbaldehyde
CID 160728328
tris((E)-4-(dimethylamino)-N-[3-methoxy-5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]but-2-enamide);(E)-4-(dimethylamino)-N-[5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]but-2-enamide;(E)-4-(dimethylamino)-N-[3-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethyl)phenyl]but-2-enamide;N-[3-[3-(2-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]prop-2-enamide
CID 161589538
(E)-4-(dimethylamino)-N-[3-[3-(2-ethylpyrimidin-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-methoxyphenyl]but-2-enamide;bis((E)-4-(dimethylamino)-N-[5-[3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]but-2-enamide);N-[3-[4-methyl-3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-[4-methyl-3-(2-methyl-4-pyridinyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]prop-2-enamide;N-[3-[3-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-5-(trifluoromethoxy)phenyl]prop-2-enamide
CID 162094792
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
ethyl N-[6-[4-(4-benzylpiperazine-1-carbonyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[5-(morpholin-4-ylmethyl)-1,3-oxazol-2-yl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea;ethyl N-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea
CID 157079467
(8S)-8-butan-2-yl-7-(1H-imidazol-5-ylmethyl)-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;(8S)-8-butan-2-yl-7-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;[(8S)-8-butan-2-yl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-(1H-imidazol-5-yl)methanone;1-[(8S)-8-butan-2-yl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-[6-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-(5-butyl-2-phenyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]-1-[2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone
CID 157194001
(8S)-8-butan-2-yl-7-(1H-imidazol-5-ylmethyl)-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;(8S)-8-butan-2-yl-7-[[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]methyl]-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine;[(8S)-8-butan-2-yl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-(1H-imidazol-5-yl)methanone;1-[(8S)-8-butan-2-yl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;1-[5-butyl-2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]-2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]ethanone;2-[3-[(4-isocyanophenyl)methyl]imidazol-4-yl]-1-[2-(2-methoxyphenyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl]ethanone
CID 157253040

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCNC(=O)Nc1nc2c(-[n+]3ccccc3)cc(-n3cnc(C(=O)NC4CC4)c3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3cc(C)ccn3)cc(-c3ccn(CC(=O)CC)c(=O)c3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3cc(OC)ccn3)cc(-c3cncnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3cccc(OC)n3)cc(-c3cncnc3)cc2[nH]1.
What is the InChIKey of 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?
The InChIKey is CUIJRKOJYQBKSK-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H26N6O3.C22H22N8O2.2C20H19N7O2/c1-4-18(32)14-31-9-7-16(13-22(31)33)17-11-19(20-10-15(3)6-8-27-20)23-21(12-17)28-24(29-23)30-25(34)26-5-2;1-2-23-22(32)28-21-26-16-10-15(11-18(19(16)27-21)29-8-4-3-5-9-29)30-12-17(24-13-30)20(31)25-14-6-7-14;1-3-23-20(28)27-19-25-17-7-12(13-9-21-11-22-10-13)6-15(18(17)26-19)16-8-14(29-2)4-5-24-16;1-3-23-20(28)27-19-25-16-8-12(13-9-21-11-22-10-13)7-14(18(16)26-19)15-5-4-6-17(24-15)29-2/h6-13H,4-5,14H2,1-3H3,(H3,26,28,29,30,34);3-5,8-14H,2,6-7H2,1H3,(H3-,23,25,26,27,28,31,32);2*4-11H,3H2,1-2H3,(H3,23,25,26,27,28)/p+1.
What are the key properties of 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?
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 has a molecular weight of 1668.84 g/mol, XLogP of 12.41, 23 rotatable bonds, 13 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157264075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).