2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N-methylpyridine-4-carboxamide;ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-(1-methyl-2-oxo-4-pyridinyl)-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-[4-(methylcarbamoyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate

C87H85N27O12 — CID 159483972

IUPAC2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N-methylpyridine-4-carboxamide;ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-(1-methyl-2-oxo-4-pyridinyl)-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-[4-(methylcarbamoyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate
SMILESCCNC(=O)Nc1nc2c(-c3cc(C(=O)NC)ccn3)cc(-c3cccnc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3cc(C(=O)NC)ccn3)cc(-c3cccnc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ncc(CN(C)C)o3)cc(-c3ccn(C)c(=O)c3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ncccn3)cc(-n3cnc(C(=O)NC4CC4)c3)cc2[nH]1
InChIInChI=1S/C22H21N7O2.C22H24N6O4.C22H20N6O3.C21H20N8O3/c1-3-25-22(31)29-21-27-18-11-15(14-5-4-7-24-12-14)9-16(19(18)28-21)17-10-13(6-8-26-17)20(30)23-2;1-5-31-22(30)26-21-24-17-9-14(13-6-7-28(4)18(29)10-13)8-16(19(17)25-21)20-23-11-15(32-20)12-27(2)3;1-3-31-22(30)28-21-26-18-11-15(14-5-4-7-24-12-14)9-16(19(18)27-21)17-10-13(6-8-25-17)20(29)23-2;1-2-32-21(31)28-20-26-15-9-13(8-14(17(15)27-20)18-22-6-3-7-23-18)29-10-16(24-11-29)19(30)25-12-4-5-12/h4-12H,3H2,1-2H3,(H,23,30)(H3,25,27,28,29,31);6-11H,5,12H2,1-4H3,(H2,24,25,26,30);4-12H,3H2,1-2H3,(H,23,29)(H2,26,27,28,30);3,6-12H,2,4-5H2,1H3,(H,25,30)(H2,26,27,28,31)
InChIKeyLXITYZXCZAEUBQ-UHFFFAOYSA-N
MW1700.81 g/mol
LogP12.68
Rot. Bonds22

About 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N-methylpyridine-4-carboxamide;ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-(1-methyl-2-oxo-4-pyridinyl)-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-[4-(methylcarbamoyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate

2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N-methylpyridine-4-carboxamide;ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-(1-methyl-2-oxo-4-pyridinyl)-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-[4-(methylcarbamoyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate (PubChem CID 159483972) has the molecular formula C87H85N27O12 and a molecular weight of 1700.81 g/mol. Its IUPAC name is 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N-methylpyridine-4-carboxamide;ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-(1-methyl-2-oxo-4-pyridinyl)-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-[4-(methylcarbamoyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Name2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N-methylpyridine-4-carboxamide;ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-(1-methyl-2-oxo-4-pyridinyl)-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-[4-(methylcarbamoyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate
PubChem CID159483972
Molecular FormulaC87H85N27O12
Molecular Weight1700.81 g/mol
Exact Mass1699.69
IUPAC Name2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N-methylpyridine-4-carboxamide;ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-(1-methyl-2-oxo-4-pyridinyl)-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-[4-(methylcarbamoyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate
SMILESCCNC(=O)Nc1nc2c(-c3cc(C(=O)NC)ccn3)cc(-c3cccnc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3cc(C(=O)NC)ccn3)cc(-c3cccnc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ncc(CN(C)C)o3)cc(-c3ccn(C)c(=O)c3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ncccn3)cc(-n3cnc(C(=O)NC4CC4)c3)cc2[nH]1
InChIInChI=1S/C22H21N7O2.C22H24N6O4.C22H20N6O3.C21H20N8O3/c1-3-25-22(31)29-21-27-18-11-15(14-5-4-7-24-12-14)9-16(19(18)28-21)17-10-13(6-8-26-17)20(30)23-2;1-5-31-22(30)26-21-24-17-9-14(13-6-7-28(4)18(29)10-13)8-16(19(17)25-21)20-23-11-15(32-20)12-27(2)3;1-3-31-22(30)28-21-26-18-11-15(14-5-4-7-24-12-14)9-16(19(18)27-21)17-10-13(6-8-25-17)20(29)23-2;1-2-32-21(31)28-20-26-15-9-13(8-14(17(15)27-20)18-22-6-3-7-23-18)29-10-16(24-11-29)19(30)25-12-4-5-12/h4-12H,3H2,1-2H3,(H,23,30)(H3,25,27,28,29,31);6-11H,5,12H2,1-4H3,(H2,24,25,26,30);4-12H,3H2,1-2H3,(H,23,29)(H2,26,27,28,30);3,6-12H,2,4-5H2,1H3,(H,25,30)(H2,26,27,28,31)
InChIKeyLXITYZXCZAEUBQ-UHFFFAOYSA-N
XLogP12.68
TPSA504.57 Ų
H-Bond Donors12
H-Bond Acceptors27
Rotatable Bonds22
Heavy Atoms126
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001700.81
LogP ≤ 512.68
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N-methylpyridine-4-carboxamide;ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-(1-methyl-2-oxo-4-pyridinyl)-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-[4-(methylcarbamoyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N-methylpyridine-4-carboxamide;ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-(1-methyl-2-oxo-4-pyridinyl)-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-[4-(methylcarbamoyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N-methylpyridine-4-carboxamide;ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-(1-methyl-2-oxo-4-pyridinyl)-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-[4-(methylcarbamoyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate (CID 159483972) is 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N-methylpyridine-4-carboxamide;ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-(1-methyl-2-oxo-4-pyridinyl)-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-[4-(methylcarbamoyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N-methylpyridine-4-carboxamide;ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-(1-methyl-2-oxo-4-pyridinyl)-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-[4-(methylcarbamoyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N-methylpyridine-4-carboxamide;ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-(1-methyl-2-oxo-4-pyridinyl)-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-[4-(methylcarbamoyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate is CCNC(=O)Nc1nc2c(-c3cc(C(=O)NC)ccn3)cc(-c3cccnc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3cc(C(=O)NC)ccn3)cc(-c3cccnc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ncc(CN(C)C)o3)cc(-c3ccn(C)c(=O)c3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ncccn3)cc(-n3cnc(C(=O)NC4CC4)c3)cc2[nH]1.
What is the InChIKey of 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N-methylpyridine-4-carboxamide;ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-(1-methyl-2-oxo-4-pyridinyl)-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-[4-(methylcarbamoyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate?
The InChIKey is LXITYZXCZAEUBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N7O2.C22H24N6O4.C22H20N6O3.C21H20N8O3/c1-3-25-22(31)29-21-27-18-11-15(14-5-4-7-24-12-14)9-16(19(18)28-21)17-10-13(6-8-26-17)20(30)23-2;1-5-31-22(30)26-21-24-17-9-14(13-6-7-28(4)18(29)10-13)8-16(19(17)25-21)20-23-11-15(32-20)12-27(2)3;1-3-31-22(30)28-21-26-18-11-15(14-5-4-7-24-12-14)9-16(19(18)27-21)17-10-13(6-8-25-17)20(29)23-2;1-2-32-21(31)28-20-26-15-9-13(8-14(17(15)27-20)18-22-6-3-7-23-18)29-10-16(24-11-29)19(30)25-12-4-5-12/h4-12H,3H2,1-2H3,(H,23,30)(H3,25,27,28,29,31);6-11H,5,12H2,1-4H3,(H2,24,25,26,30);4-12H,3H2,1-2H3,(H,23,29)(H2,26,27,28,30);3,6-12H,2,4-5H2,1H3,(H,25,30)(H2,26,27,28,31).
What are the key properties of 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N-methylpyridine-4-carboxamide;ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-(1-methyl-2-oxo-4-pyridinyl)-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-[4-(methylcarbamoyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate?
2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N-methylpyridine-4-carboxamide;ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-(1-methyl-2-oxo-4-pyridinyl)-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-[4-(methylcarbamoyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate has a molecular weight of 1700.81 g/mol, XLogP of 12.68, 22 rotatable bonds, 12 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N-methylpyridine-4-carboxamide;ethyl N-[6-[4-(cyclopropylcarbamoyl)imidazol-1-yl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-[5-[(dimethylamino)methyl]-1,3-oxazol-2-yl]-6-(1-methyl-2-oxo-4-pyridinyl)-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-[4-(methylcarbamoyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 159483972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).