benzyl 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[2-[2-(ethoxycarbonylamino)-6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-benzimidazol-4-yl]-4-pyridinyl]propanoic acid;ethyl N-[6-[2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrimidin-5-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate

C86H92N20O11 — CID 162233850

IUPACbenzyl 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[2-[2-(ethoxycarbonylamino)-6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-benzimidazol-4-yl]-4-pyridinyl]propanoic acid;ethyl N-[6-[2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrimidin-5-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate
SMILESCCNC(=O)Nc1nc2c(-c3cc(CN(C)C)ccn3)cc(-c3cncc(CC(=O)OCc4ccccc4)c3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3cc(C(C)C(=O)O)ccn3)cc(-c3ccc(CN4CCOCC4)nc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ccccn3)cc(-c3cnc(CN4C[C@@H](C)O[C@@H](C)C4)nc3)cc2[nH]1
InChIInChI=1S/C32H33N7O3.C28H30N6O5.C26H29N7O3/c1-4-34-32(41)38-31-36-28-16-24(15-26(30(28)37-31)27-13-22(10-11-35-27)19-39(2)3)25-12-23(17-33-18-25)14-29(40)42-20-21-8-6-5-7-9-21;1-3-39-28(37)33-27-31-24-14-20(19-4-5-21(30-15-19)16-34-8-10-38-11-9-34)12-22(25(24)32-27)23-13-18(6-7-29-23)17(2)26(35)36;1-4-35-26(34)32-25-30-22-10-18(9-20(24(22)31-25)21-7-5-6-8-27-21)19-11-28-23(29-12-19)15-33-13-16(2)36-17(3)14-33/h5-13,15-18H,4,14,19-20H2,1-3H3,(H3,34,36,37,38,41);4-7,12-15,17H,3,8-11,16H2,1-2H3,(H,35,36)(H2,31,32,33,37);5-12,16-17H,4,13-15H2,1-3H3,(H2,30,31,32,34)/t;;16-,17+
InChIKeyZVUMMQWRAPYQAM-DCODNLCDSA-N
MW1581.81 g/mol
LogP13.71
Rot. Bonds24

About benzyl 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[2-[2-(ethoxycarbonylamino)-6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-benzimidazol-4-yl]-4-pyridinyl]propanoic acid;ethyl N-[6-[2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrimidin-5-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate

benzyl 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[2-[2-(ethoxycarbonylamino)-6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-benzimidazol-4-yl]-4-pyridinyl]propanoic acid;ethyl N-[6-[2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrimidin-5-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate (PubChem CID 162233850) has the molecular formula C86H92N20O11 and a molecular weight of 1581.81 g/mol. Its IUPAC name is benzyl 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[2-[2-(ethoxycarbonylamino)-6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-benzimidazol-4-yl]-4-pyridinyl]propanoic acid;ethyl N-[6-[2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrimidin-5-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[2-[2-(ethoxycarbonylamino)-6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-benzimidazol-4-yl]-4-pyridinyl]propanoic acid;ethyl N-[6-[2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrimidin-5-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate
PubChem CID162233850
Molecular FormulaC86H92N20O11
Molecular Weight1581.81 g/mol
Exact Mass1580.73
IUPAC Namebenzyl 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[2-[2-(ethoxycarbonylamino)-6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-benzimidazol-4-yl]-4-pyridinyl]propanoic acid;ethyl N-[6-[2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrimidin-5-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate
SMILESCCNC(=O)Nc1nc2c(-c3cc(CN(C)C)ccn3)cc(-c3cncc(CC(=O)OCc4ccccc4)c3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3cc(C(C)C(=O)O)ccn3)cc(-c3ccc(CN4CCOCC4)nc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ccccn3)cc(-c3cnc(CN4C[C@@H](C)O[C@@H](C)C4)nc3)cc2[nH]1
InChIInChI=1S/C32H33N7O3.C28H30N6O5.C26H29N7O3/c1-4-34-32(41)38-31-36-28-16-24(15-26(30(28)37-31)27-13-22(10-11-35-27)19-39(2)3)25-12-23(17-33-18-25)14-29(40)42-20-21-8-6-5-7-9-21;1-3-39-28(37)33-27-31-24-14-20(19-4-5-21(30-15-19)16-34-8-10-38-11-9-34)12-22(25(24)32-27)23-13-18(6-7-29-23)17(2)26(35)36;1-4-35-26(34)32-25-30-22-10-18(9-20(24(22)31-25)21-7-5-6-8-27-21)19-11-28-23(29-12-19)15-33-13-16(2)36-17(3)14-33/h5-13,15-18H,4,14,19-20H2,1-3H3,(H3,34,36,37,38,41);4-7,12-15,17H,3,8-11,16H2,1-2H3,(H,35,36)(H2,31,32,33,37);5-12,16-17H,4,13-15H2,1-3H3,(H2,30,31,32,34)/t;;16-,17+
InChIKeyZVUMMQWRAPYQAM-DCODNLCDSA-N
XLogP13.71
TPSA385.84 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds24
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001581.81
LogP ≤ 513.71
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze benzyl 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[2-[2-(ethoxycarbonylamino)-6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-benzimidazol-4-yl]-4-pyridinyl]propanoic acid;ethyl N-[6-[2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrimidin-5-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate with MolForge

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Related Compounds

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
7-[2-(ethoxycarbonylamino)-7-pyrimidin-2-yl-3H-benzimidazol-5-yl]-1-oxo-4-(propan-2-ylamino)-4H-naphthalene-2-carboxylic acid;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 161728893
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
[4-[[(2S)-2-[[(2S)-2-[3-[3-[2-[[4-(4-aminopiperidin-1-yl)-3-(6-carbamoyl-1H-benzimidazol-2-yl)-5-(3-fluoro-5-methylphenyl)-2-pyridinyl]amino]ethylamino]-3-oxopropoxy]propanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[(2R)-1-[[1-[[(3S,4R,5R)-1-[(2R)-2-[(1S,2S)-3-[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 172087718
2-[2-[2-(ethoxycarbonylamino)-6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-benzimidazol-4-yl]-4-pyridinyl]propanoic acid
CID 11364567
benzyl 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate
CID 54673585
benzyl (2S)-1-[(2R)-2-amino-3-[1-[(2S)-2-[[(2S,3S)-2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylpentanoyl]amino]-5-(4-methylpiperidin-2-yl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]imidazol-4-yl]propanoyl]pyrrolidine-2-carboxylate
CID 57125227
bis[2-[1-methyl-3-(5H-pyrrolo[2,3-b]pyrazin-6-yl)indol-5-yl]morpholin-4-yl]methanone
CID 67158088
4-[6-(3H-benzimidazol-5-yl)-9-(cyclopropylmethyl)purin-2-yl]morpholine;4-[9-benzyl-6-(1H-indol-5-yl)purin-2-yl]morpholine;3-[2-morpholin-4-yl-9-(oxan-2-yl)purin-6-yl]phenol;1-[3-(2-morpholin-4-yl-9-phenylpurin-6-yl)phenyl]propan-2-one
CID 123274749
[4-[[5-[[amino(hydroxy)methyl]amino]-2-methylpentanoyl]amino]phenyl]methyl N-[[5-(2-amino-7-pyridin-2-yl-3H-benzimidazol-5-yl)-2-pyridinyl]methyl]-N-methylcarbamate
CID 123334241
[(2E,4Z)-2-ethenylhexa-2,4-dienyl] 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[5-[2-(ethylcarbamoylamino)-7-[4-(methylaminomethyl)-2-pyridinyl]-3H-benzimidazol-5-yl]-3-pyridinyl]acetic acid
CID 142996026
[6-(cyclohexylamino)-2-[2-methyl-4-(2-pyridin-3-ylethylcarbamoyl)anilino]-7H-purin-8-yl]methyl 4-[[6-(cyclohexylamino)-7H-purin-2-yl]amino]-3-methylbenzoate
CID 144060960

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[2-[2-(ethoxycarbonylamino)-6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-benzimidazol-4-yl]-4-pyridinyl]propanoic acid;ethyl N-[6-[2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrimidin-5-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate?
The IUPAC name of benzyl 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[2-[2-(ethoxycarbonylamino)-6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-benzimidazol-4-yl]-4-pyridinyl]propanoic acid;ethyl N-[6-[2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrimidin-5-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate (CID 162233850) is benzyl 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[2-[2-(ethoxycarbonylamino)-6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-benzimidazol-4-yl]-4-pyridinyl]propanoic acid;ethyl N-[6-[2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrimidin-5-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate.
What is the SMILES notation for benzyl 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[2-[2-(ethoxycarbonylamino)-6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-benzimidazol-4-yl]-4-pyridinyl]propanoic acid;ethyl N-[6-[2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrimidin-5-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate?
The canonical SMILES for benzyl 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[2-[2-(ethoxycarbonylamino)-6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-benzimidazol-4-yl]-4-pyridinyl]propanoic acid;ethyl N-[6-[2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrimidin-5-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate is CCNC(=O)Nc1nc2c(-c3cc(CN(C)C)ccn3)cc(-c3cncc(CC(=O)OCc4ccccc4)c3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3cc(C(C)C(=O)O)ccn3)cc(-c3ccc(CN4CCOCC4)nc3)cc2[nH]1.CCOC(=O)Nc1nc2c(-c3ccccn3)cc(-c3cnc(CN4C[C@@H](C)O[C@@H](C)C4)nc3)cc2[nH]1.
What is the InChIKey of benzyl 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[2-[2-(ethoxycarbonylamino)-6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-benzimidazol-4-yl]-4-pyridinyl]propanoic acid;ethyl N-[6-[2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrimidin-5-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate?
The InChIKey is ZVUMMQWRAPYQAM-DCODNLCDSA-N. The full InChI is InChI=1S/C32H33N7O3.C28H30N6O5.C26H29N7O3/c1-4-34-32(41)38-31-36-28-16-24(15-26(30(28)37-31)27-13-22(10-11-35-27)19-39(2)3)25-12-23(17-33-18-25)14-29(40)42-20-21-8-6-5-7-9-21;1-3-39-28(37)33-27-31-24-14-20(19-4-5-21(30-15-19)16-34-8-10-38-11-9-34)12-22(25(24)32-27)23-13-18(6-7-29-23)17(2)26(35)36;1-4-35-26(34)32-25-30-22-10-18(9-20(24(22)31-25)21-7-5-6-8-27-21)19-11-28-23(29-12-19)15-33-13-16(2)36-17(3)14-33/h5-13,15-18H,4,14,19-20H2,1-3H3,(H3,34,36,37,38,41);4-7,12-15,17H,3,8-11,16H2,1-2H3,(H,35,36)(H2,31,32,33,37);5-12,16-17H,4,13-15H2,1-3H3,(H2,30,31,32,34)/t;;16-,17+.
What are the key properties of benzyl 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[2-[2-(ethoxycarbonylamino)-6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-benzimidazol-4-yl]-4-pyridinyl]propanoic acid;ethyl N-[6-[2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrimidin-5-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate?
benzyl 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[2-[2-(ethoxycarbonylamino)-6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-benzimidazol-4-yl]-4-pyridinyl]propanoic acid;ethyl N-[6-[2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrimidin-5-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate has a molecular weight of 1581.81 g/mol, XLogP of 13.71, 24 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[5-[7-[4-[(dimethylamino)methyl]-2-pyridinyl]-2-(ethylcarbamoylamino)-3H-benzimidazol-5-yl]-3-pyridinyl]acetate;2-[2-[2-(ethoxycarbonylamino)-6-[6-(morpholin-4-ylmethyl)-3-pyridinyl]-1H-benzimidazol-4-yl]-4-pyridinyl]propanoic acid;ethyl N-[6-[2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrimidin-5-yl]-4-pyridin-2-yl-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 162233850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).