3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[4-[(Z)-N-(methylideneamino)-C-piperazin-1-ylcarbonimidoyl]piperidin-1-yl]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide

C47H60N18O5 — CID 176693684

IUPAC3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[4-[(Z)-N-(methylideneamino)-C-piperazin-1-ylcarbonimidoyl]piperidin-1-yl]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide
SMILESC=N/N=C(/C1CCN(CCCOc2cc(C(N)=O)cc3nc(NC(=O)c4cc(C)nn4CC)n(C/C=C/Cn4c(NC(=O)c5cc(C)nn5CC)nc5cc(C(N)=O)cnc54)c23)CC1)N1CCNCC1
InChIInChI=1S/C47H60N18O5/c1-6-64-36(23-29(3)58-64)44(68)55-46-53-34-25-32(40(48)66)27-38(70-22-10-15-60-18-11-31(12-19-60)42(57-50-5)61-20-13-51-14-21-61)39(34)62(46)16-8-9-17-63-43-35(26-33(28-52-43)41(49)67)54-47(63)56-45(69)37-24-30(4)59-65(37)7-2/h8-9,23-28,31,51H,5-7,10-22H2,1-4H3,(H2,48,66)(H2,49,67)(H,53,55,68)(H,54,56,69)/b9-8+,57-42-
InChIKeyLHRMOQBILXUIHB-HHIVTADPSA-N
MW957.12 g/mol
LogP3.19
Rot. Bonds19

About 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[4-[(Z)-N-(methylideneamino)-C-piperazin-1-ylcarbonimidoyl]piperidin-1-yl]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide

3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[4-[(Z)-N-(methylideneamino)-C-piperazin-1-ylcarbonimidoyl]piperidin-1-yl]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide (PubChem CID 176693684) has the molecular formula C47H60N18O5 and a molecular weight of 957.12 g/mol. Its IUPAC name is 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[4-[(Z)-N-(methylideneamino)-C-piperazin-1-ylcarbonimidoyl]piperidin-1-yl]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[4-[(Z)-N-(methylideneamino)-C-piperazin-1-ylcarbonimidoyl]piperidin-1-yl]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide
PubChem CID176693684
Molecular FormulaC47H60N18O5
Molecular Weight957.12 g/mol
Exact Mass956.50
IUPAC Name3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[4-[(Z)-N-(methylideneamino)-C-piperazin-1-ylcarbonimidoyl]piperidin-1-yl]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide
SMILESC=N/N=C(/C1CCN(CCCOc2cc(C(N)=O)cc3nc(NC(=O)c4cc(C)nn4CC)n(C/C=C/Cn4c(NC(=O)c5cc(C)nn5CC)nc5cc(C(N)=O)cnc54)c23)CC1)N1CCNCC1
InChIInChI=1S/C47H60N18O5/c1-6-64-36(23-29(3)58-64)44(68)55-46-53-34-25-32(40(48)66)27-38(70-22-10-15-60-18-11-31(12-19-60)42(57-50-5)61-20-13-51-14-21-61)39(34)62(46)16-8-9-17-63-43-35(26-33(28-52-43)41(49)67)54-47(63)56-45(69)37-24-30(4)59-65(37)7-2/h8-9,23-28,31,51H,5-7,10-22H2,1-4H3,(H2,48,66)(H2,49,67)(H,53,55,68)(H,54,56,69)/b9-8+,57-42-
InChIKeyLHRMOQBILXUIHB-HHIVTADPSA-N
XLogP3.19
TPSA281.01 Ų
H-Bond Donors5
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.12
LogP ≤ 53.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(2-thiomorpholin-4-ylethoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide
CID 171447134
4-[6-carbamoyl-3-[(E)-4-[6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxybutanoic acid
CID 155786973
3-[(E)-4-[7-(2-aminoethoxy)-5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide
CID 171447170
1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-(3-piperazin-1-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;2,2,2-trifluoroacetic acid
CID 175827805
1-[(E)-4-[5-carbamoyl-2-[[(2-ethyl-5-methylpyrazol-3-yl)-hydroxymethyl]amino]-7-(3-piperazin-1-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide
CID 171819390
3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[8-[(2S)-4-methyl-2-(methylamino)pentanoyl]-5-oxa-2,8-diazaspiro[3.5]nonan-2-yl]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide
CID 176693634
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridin-3-yl]but-2-enyl]-7-[3-(3-methylpiperazin-1-yl)propoxy]benzimidazole-5-carboxamide
CID 171447114
8-[4-[3-[6-carbamoyl-3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazol-4-yl]oxypropyl]piperazin-1-yl]octanoic acid
CID 170007470
3-[(E)-4-[2-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-6-amino-4-carbamoylanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide
CID 176944410
3-[(E)-4-[2-amino-7-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-5-carbamoylbenzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide
CID 171447187
1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[(E)-4-piperazin-1-ylbut-2-enoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methoxybenzimidazole-5-carboxamide;ethane
CID 178003896
3-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-[3-(2-oxa-5-azabicyclo[2.2.0]hexan-5-yl)propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide
CID 176944801

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[4-[(Z)-N-(methylideneamino)-C-piperazin-1-ylcarbonimidoyl]piperidin-1-yl]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide?
The IUPAC name of 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[4-[(Z)-N-(methylideneamino)-C-piperazin-1-ylcarbonimidoyl]piperidin-1-yl]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide (CID 176693684) is 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[4-[(Z)-N-(methylideneamino)-C-piperazin-1-ylcarbonimidoyl]piperidin-1-yl]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide.
What is the SMILES notation for 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[4-[(Z)-N-(methylideneamino)-C-piperazin-1-ylcarbonimidoyl]piperidin-1-yl]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide?
The canonical SMILES for 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[4-[(Z)-N-(methylideneamino)-C-piperazin-1-ylcarbonimidoyl]piperidin-1-yl]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide is C=N/N=C(/C1CCN(CCCOc2cc(C(N)=O)cc3nc(NC(=O)c4cc(C)nn4CC)n(C/C=C/Cn4c(NC(=O)c5cc(C)nn5CC)nc5cc(C(N)=O)cnc54)c23)CC1)N1CCNCC1.
What is the InChIKey of 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[4-[(Z)-N-(methylideneamino)-C-piperazin-1-ylcarbonimidoyl]piperidin-1-yl]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide?
The InChIKey is LHRMOQBILXUIHB-HHIVTADPSA-N. The full InChI is InChI=1S/C47H60N18O5/c1-6-64-36(23-29(3)58-64)44(68)55-46-53-34-25-32(40(48)66)27-38(70-22-10-15-60-18-11-31(12-19-60)42(57-50-5)61-20-13-51-14-21-61)39(34)62(46)16-8-9-17-63-43-35(26-33(28-52-43)41(49)67)54-47(63)56-45(69)37-24-30(4)59-65(37)7-2/h8-9,23-28,31,51H,5-7,10-22H2,1-4H3,(H2,48,66)(H2,49,67)(H,53,55,68)(H,54,56,69)/b9-8+,57-42-.
What are the key properties of 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[4-[(Z)-N-(methylideneamino)-C-piperazin-1-ylcarbonimidoyl]piperidin-1-yl]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide?
3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[4-[(Z)-N-(methylideneamino)-C-piperazin-1-ylcarbonimidoyl]piperidin-1-yl]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide has a molecular weight of 957.12 g/mol, XLogP of 3.19, 19 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-[3-[4-[(Z)-N-(methylideneamino)-C-piperazin-1-ylcarbonimidoyl]piperidin-1-yl]propoxy]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide is sourced from PubChem (CID 176693684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).