2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N-methylpyridine-4-carboxamide;ethyl N-[4-[4-(methylcarbamoyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[4-(methylsulfonylmethyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea

C93H92N26O12S — CID 158098840

IUPAC2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N-methylpyridine-4-carboxamide;ethyl N-[4-[4-(methylcarbamoyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[4-(methylsulfonylmethyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3cc(C(=O)NC)ccn3)cc(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3cc(CS(C)(=O)=O)ccn3)cc(-c3cccnc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3cc(C(=O)NC)ccn3)cc(-c3cccnc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ccc(C(=O)N4CCN(C)CC4)cn3)cc(-c3ccn(C)c(=O)c3)cc2[nH]1
InChIInChI=1S/C27H29N7O4.C22H21N7O2.C22H22N6O3S.C22H20N6O3/c1-4-38-27(37)31-26-29-22-14-19(17-7-8-33(3)23(35)15-17)13-20(24(22)30-26)21-6-5-18(16-28-21)25(36)34-11-9-32(2)10-12-34;1-3-25-22(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;1-3-24-22(29)28-21-26-19-11-16(15-5-4-7-23-12-15)10-17(20(19)27-21)18-9-14(6-8-25-18)13-32(2,30)31;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/h5-8,13-16H,4,9-12H2,1-3H3,(H2,29,30,31,37);4-12H,3H2,1-2H3,(H,23,30)(H3,25,27,28,29,31);4-12H,3,13H2,1-2H3,(H3,24,26,27,28,29);4-12H,3H2,1-2H3,(H,23,29)(H2,26,27,28,30)
InChIKeyFOZUUZSHCXDUCX-UHFFFAOYSA-N
MW1798.00 g/mol
LogP13.12
Rot. Bonds21

About 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N-methylpyridine-4-carboxamide;ethyl N-[4-[4-(methylcarbamoyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[4-(methylsulfonylmethyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea

2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N-methylpyridine-4-carboxamide;ethyl N-[4-[4-(methylcarbamoyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[4-(methylsulfonylmethyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea (PubChem CID 158098840) has the molecular formula C93H92N26O12S and a molecular weight of 1798.00 g/mol. Its IUPAC name is 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N-methylpyridine-4-carboxamide;ethyl N-[4-[4-(methylcarbamoyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[4-(methylsulfonylmethyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Name2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N-methylpyridine-4-carboxamide;ethyl N-[4-[4-(methylcarbamoyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[4-(methylsulfonylmethyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea
PubChem CID158098840
Molecular FormulaC93H92N26O12S
Molecular Weight1798.00 g/mol
Exact Mass1796.71
IUPAC Name2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N-methylpyridine-4-carboxamide;ethyl N-[4-[4-(methylcarbamoyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[4-(methylsulfonylmethyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3cc(C(=O)NC)ccn3)cc(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3cc(CS(C)(=O)=O)ccn3)cc(-c3cccnc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3cc(C(=O)NC)ccn3)cc(-c3cccnc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ccc(C(=O)N4CCN(C)CC4)cn3)cc(-c3ccn(C)c(=O)c3)cc2[nH]1
InChIInChI=1S/C27H29N7O4.C22H21N7O2.C22H22N6O3S.C22H20N6O3/c1-4-38-27(37)31-26-29-22-14-19(17-7-8-33(3)23(35)15-17)13-20(24(22)30-26)21-6-5-18(16-28-21)25(36)34-11-9-32(2)10-12-34;1-3-25-22(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;1-3-24-22(29)28-21-26-19-11-16(15-5-4-7-23-12-15)10-17(20(19)27-21)18-9-14(6-8-25-18)13-32(2,30)31;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/h5-8,13-16H,4,9-12H2,1-3H3,(H2,29,30,31,37);4-12H,3H2,1-2H3,(H,23,30)(H3,25,27,28,29,31);4-12H,3,13H2,1-2H3,(H3,24,26,27,28,29);4-12H,3H2,1-2H3,(H,23,29)(H2,26,27,28,30)
InChIKeyFOZUUZSHCXDUCX-UHFFFAOYSA-N
XLogP13.12
TPSA501.76 Ų
H-Bond Donors12
H-Bond Acceptors25
Rotatable Bonds21
Heavy Atoms132
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001798.00
LogP ≤ 513.12
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1025

Analyze 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N-methylpyridine-4-carboxamide;ethyl N-[4-[4-(methylcarbamoyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[4-(methylsulfonylmethyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea 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-[4-[4-(methylcarbamoyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[4-(methylsulfonylmethyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea?
The IUPAC name of 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N-methylpyridine-4-carboxamide;ethyl N-[4-[4-(methylcarbamoyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[4-(methylsulfonylmethyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea (CID 158098840) is 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N-methylpyridine-4-carboxamide;ethyl N-[4-[4-(methylcarbamoyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[4-(methylsulfonylmethyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea.
What is the SMILES notation for 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N-methylpyridine-4-carboxamide;ethyl N-[4-[4-(methylcarbamoyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[4-(methylsulfonylmethyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea?
The canonical SMILES for 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N-methylpyridine-4-carboxamide;ethyl N-[4-[4-(methylcarbamoyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[4-(methylsulfonylmethyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(-c3cc(C(=O)NC)ccn3)cc(-c3cccnc3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3cc(CS(C)(=O)=O)ccn3)cc(-c3cccnc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3cc(C(=O)NC)ccn3)cc(-c3cccnc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ccc(C(=O)N4CCN(C)CC4)cn3)cc(-c3ccn(C)c(=O)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-[4-[4-(methylcarbamoyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[4-(methylsulfonylmethyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea?
The InChIKey is FOZUUZSHCXDUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O4.C22H21N7O2.C22H22N6O3S.C22H20N6O3/c1-4-38-27(37)31-26-29-22-14-19(17-7-8-33(3)23(35)15-17)13-20(24(22)30-26)21-6-5-18(16-28-21)25(36)34-11-9-32(2)10-12-34;1-3-25-22(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;1-3-24-22(29)28-21-26-19-11-16(15-5-4-7-23-12-15)10-17(20(19)27-21)18-9-14(6-8-25-18)13-32(2,30)31;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/h5-8,13-16H,4,9-12H2,1-3H3,(H2,29,30,31,37);4-12H,3H2,1-2H3,(H,23,30)(H3,25,27,28,29,31);4-12H,3,13H2,1-2H3,(H3,24,26,27,28,29);4-12H,3H2,1-2H3,(H,23,29)(H2,26,27,28,30).
What are the key properties of 2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N-methylpyridine-4-carboxamide;ethyl N-[4-[4-(methylcarbamoyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[4-(methylsulfonylmethyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea?
2-[2-(ethylcarbamoylamino)-6-pyridin-3-yl-1H-benzimidazol-4-yl]-N-methylpyridine-4-carboxamide;ethyl N-[4-[4-(methylcarbamoyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[4-(methylsulfonylmethyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea has a molecular weight of 1798.00 g/mol, XLogP of 13.12, 21 rotatable bonds, 12 hydrogen bond donors, and 25 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-[4-[4-(methylcarbamoyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-(1-methyl-2-oxo-4-pyridinyl)-4-[5-(4-methylpiperazine-1-carbonyl)-2-pyridinyl]-1H-benzimidazol-2-yl]carbamate;1-ethyl-3-[4-[4-(methylsulfonylmethyl)-2-pyridinyl]-6-pyridin-3-yl-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 158098840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).