1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1-methyl-2-oxopiperidin-4-yl)-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(3-hydroxypyrrolidin-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(pyridin-2-ylmethylamino)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea

C59H64FN21O5 — CID 158650646

IUPAC1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1-methyl-2-oxopiperidin-4-yl)-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(3-hydroxypyrrolidin-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(pyridin-2-ylmethylamino)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3ncccc3F)cc(C3CCN(C)C(=O)C3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3ncccn3)cc(N3CCC(O)C3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3ncccn3)cc(NCc3ccccn3)cc2[nH]1
InChIInChI=1S/C21H23FN6O2.C20H20N8O.C18H21N7O2/c1-3-23-21(30)27-20-25-16-10-13(12-6-8-28(2)17(29)11-12)9-14(19(16)26-20)18-15(22)5-4-7-24-18;1-2-21-20(29)28-19-26-16-11-14(25-12-13-6-3-4-7-22-13)10-15(17(16)27-19)18-23-8-5-9-24-18;1-2-19-18(27)24-17-22-14-9-11(25-7-4-12(26)10-25)8-13(15(14)23-17)16-20-5-3-6-21-16/h4-5,7,9-10,12H,3,6,8,11H2,1-2H3,(H3,23,25,26,27,30);3-11,25H,2,12H2,1H3,(H3,21,26,27,28,29);3,5-6,8-9,12,26H,2,4,7,10H2,1H3,(H3,19,22,23,24,27)
InChIKeyIBMXKRMLGLHPAD-UHFFFAOYSA-N
MW1166.30 g/mol
LogP8.14
Rot. Bonds14

About 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1-methyl-2-oxopiperidin-4-yl)-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(3-hydroxypyrrolidin-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(pyridin-2-ylmethylamino)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea

1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1-methyl-2-oxopiperidin-4-yl)-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(3-hydroxypyrrolidin-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(pyridin-2-ylmethylamino)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea (PubChem CID 158650646) has the molecular formula C59H64FN21O5 and a molecular weight of 1166.30 g/mol. Its IUPAC name is 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1-methyl-2-oxopiperidin-4-yl)-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(3-hydroxypyrrolidin-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(pyridin-2-ylmethylamino)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1-methyl-2-oxopiperidin-4-yl)-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(3-hydroxypyrrolidin-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(pyridin-2-ylmethylamino)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea
PubChem CID158650646
Molecular FormulaC59H64FN21O5
Molecular Weight1166.30 g/mol
Exact Mass1165.54
IUPAC Name1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1-methyl-2-oxopiperidin-4-yl)-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(3-hydroxypyrrolidin-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(pyridin-2-ylmethylamino)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3ncccc3F)cc(C3CCN(C)C(=O)C3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3ncccn3)cc(N3CCC(O)C3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3ncccn3)cc(NCc3ccccn3)cc2[nH]1
InChIInChI=1S/C21H23FN6O2.C20H20N8O.C18H21N7O2/c1-3-23-21(30)27-20-25-16-10-13(12-6-8-28(2)17(29)11-12)9-14(19(16)26-20)18-15(22)5-4-7-24-18;1-2-21-20(29)28-19-26-16-11-14(25-12-13-6-3-4-7-22-13)10-15(17(16)27-19)18-23-8-5-9-24-18;1-2-19-18(27)24-17-22-14-9-11(25-7-4-12(26)10-25)8-13(15(14)23-17)16-20-5-3-6-21-16/h4-5,7,9-10,12H,3,6,8,11H2,1-2H3,(H3,23,25,26,27,30);3-11,25H,2,12H2,1H3,(H3,21,26,27,28,29);3,5-6,8-9,12,26H,2,4,7,10H2,1H3,(H3,19,22,23,24,27)
InChIKeyIBMXKRMLGLHPAD-UHFFFAOYSA-N
XLogP8.14
TPSA342.58 Ų
H-Bond Donors11
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001166.30
LogP ≤ 58.14
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1016

Analyze 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1-methyl-2-oxopiperidin-4-yl)-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(3-hydroxypyrrolidin-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(pyridin-2-ylmethylamino)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea with MolForge

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Launch Full Analysis

Related Compounds

1-[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]-3-hydroxy-N-methyl-N-(3-methylphenyl)pyrrolidine-2-carboxamide;2-(5-fluoro-2-methyl-1H-indol-3-yl)-1H-imidazo[4,5-f][1,10]phenanthroline
CID 172869535
N-[4-[4-(dimethylamino)butan-2-yl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-[(4-methylpiperazin-1-yl)methyl]-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide;N-[4-(4-methylpiperazin-1-yl)-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]-3-(trifluoromethyl)benzamide
CID 158313061
ethyl N-[6-[6-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]carbamate;1-[4-(3-fluoro-2-pyridinyl)-6-(5-morpholin-4-yl-3-pyridinyl)-1H-benzimidazol-2-yl]-3-methylurea
CID 159542543
ethyl N-[6-(2-cyclohexyloxypyrimidin-5-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-[2-[1-(2-methylpropyl)piperidin-3-yl]oxypyrimidin-5-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-pyrimidin-2-yl-6-[6-[[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate
CID 160212969
3-(6-tert-butyl-3-pyridinyl)-N-(1H-indol-6-yl)propanamide;3-[2-(4-hydroxypiperidin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]-N-quinolin-3-ylpropanamide;N-(1H-indol-5-yl)-3-[2-(4-methylpiperazin-1-yl)-6-(trifluoromethyl)-3-pyridinyl]propanamide;N-(1H-indol-5-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanamide;N-(1H-indol-6-yl)-3-[6-(trifluoromethyl)-3-pyridinyl]propanamide;3-[2-piperidin-1-yl-6-(trifluoromethyl)-3-pyridinyl]-N-quinolin-3-ylpropanamide
CID 160595077
7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-[7-(trifluoromethyl)imidazo[1,2-a]pyridin-3-yl]-2,3-dihydroisoindol-1-one;7-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-4-(2-phenyl-1H-indol-3-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
CID 161263200
N-(4-aminophenyl)-3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]benzamide;2-(3-methylphenyl)-1-[3-[(4-phenyl-5H-cyclopenta[d]pyrimidin-2-yl)amino]phenyl]ethanone;4-[3-morpholin-4-yl-5-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]phenyl]morpholine;3-[(4-pyridin-3-yl-5H-pyrrolo[3,2-d]pyrimidin-2-yl)methyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 161758607
ethyl N-[6-[2-[1-(2-methylpropyl)piperidin-3-yl]oxypyrimidin-5-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[6-(2-piperidin-3-yloxypyrimidin-5-yl)-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate;ethyl N-[4-pyrimidin-2-yl-6-[6-[[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]methyl]-3-pyridinyl]-1H-benzimidazol-2-yl]carbamate
CID 161833118
7-[[6-[1-[7-Fluoro-3-[7-[[5-(4-hydroxypiperidin-1-yl)-2-pyridinyl]amino]-5-methyl-1-oxo-2,3-dihydroisoindol-4-yl]imidazo[1,2-a]pyridin-8-yl]piperidin-4-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one
CID 164172661
(2R)-2-phenyl-1-[(2S)-2-[6-[4-[5-[2-[(2S)-1-[(2R)-2-phenylpropanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]pyrimidin-2-yl]piperazin-1-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]propan-1-one
CID 58315863
2-hydroxy-1-[(2S)-2-[6-[4-[2-[(2S)-1-(2-hydroxy-3-pyridin-3-ylpropanoyl)pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 67889185
7-(2-methylpropyl)-2-pyridin-3-yl-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one;7-(2-methylpropyl)-2-pyridin-4-yl-5,7-dihydro-1H-pyrrolo[2,3-f]benzimidazol-6-one
CID 70494309

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1-methyl-2-oxopiperidin-4-yl)-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(3-hydroxypyrrolidin-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(pyridin-2-ylmethylamino)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1-methyl-2-oxopiperidin-4-yl)-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(3-hydroxypyrrolidin-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(pyridin-2-ylmethylamino)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea (CID 158650646) is 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1-methyl-2-oxopiperidin-4-yl)-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(3-hydroxypyrrolidin-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(pyridin-2-ylmethylamino)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1-methyl-2-oxopiperidin-4-yl)-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(3-hydroxypyrrolidin-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(pyridin-2-ylmethylamino)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1-methyl-2-oxopiperidin-4-yl)-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(3-hydroxypyrrolidin-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(pyridin-2-ylmethylamino)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(-c3ncccc3F)cc(C3CCN(C)C(=O)C3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3ncccn3)cc(N3CCC(O)C3)cc2[nH]1.CCNC(=O)Nc1nc2c(-c3ncccn3)cc(NCc3ccccn3)cc2[nH]1.
What is the InChIKey of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1-methyl-2-oxopiperidin-4-yl)-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(3-hydroxypyrrolidin-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(pyridin-2-ylmethylamino)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea?
The InChIKey is IBMXKRMLGLHPAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN6O2.C20H20N8O.C18H21N7O2/c1-3-23-21(30)27-20-25-16-10-13(12-6-8-28(2)17(29)11-12)9-14(19(16)26-20)18-15(22)5-4-7-24-18;1-2-21-20(29)28-19-26-16-11-14(25-12-13-6-3-4-7-22-13)10-15(17(16)27-19)18-23-8-5-9-24-18;1-2-19-18(27)24-17-22-14-9-11(25-7-4-12(26)10-25)8-13(15(14)23-17)16-20-5-3-6-21-16/h4-5,7,9-10,12H,3,6,8,11H2,1-2H3,(H3,23,25,26,27,30);3-11,25H,2,12H2,1H3,(H3,21,26,27,28,29);3,5-6,8-9,12,26H,2,4,7,10H2,1H3,(H3,19,22,23,24,27).
What are the key properties of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1-methyl-2-oxopiperidin-4-yl)-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(3-hydroxypyrrolidin-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(pyridin-2-ylmethylamino)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea?
1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1-methyl-2-oxopiperidin-4-yl)-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(3-hydroxypyrrolidin-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(pyridin-2-ylmethylamino)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea has a molecular weight of 1166.30 g/mol, XLogP of 8.14, 14 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(1-methyl-2-oxopiperidin-4-yl)-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(3-hydroxypyrrolidin-1-yl)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea;1-ethyl-3-[6-(pyridin-2-ylmethylamino)-4-pyrimidin-2-yl-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 158650646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).