methyl 1-[(E)-4-[2-amino-4-carbamoyl-6-(3-morpholin-4-ylpropoxy)anilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carboxylate

C33H43N9O5 — CID 154942487

IUPACmethyl 1-[(E)-4-[2-amino-4-carbamoyl-6-(3-morpholin-4-ylpropoxy)anilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carboxylate
SMILESCCn1nc(C)cc1Nc1nc2cc(C(=O)OC)ccc2n1C/C=C/CNc1c(N)cc(C(N)=O)cc1OCCCN1CCOCC1
InChIInChI=1S/C33H43N9O5/c1-4-42-29(18-22(2)39-42)38-33-37-26-20-23(32(44)45-3)8-9-27(26)41(33)12-6-5-10-36-30-25(34)19-24(31(35)43)21-28(30)47-15-7-11-40-13-16-46-17-14-40/h5-6,8-9,18-21,36H,4,7,10-17,34H2,1-3H3,(H2,35,43)(H,37,38)/b6-5+
InChIKeyOJEASZFZHNFPPP-AATRIKPKSA-N
MW645.77 g/mol
LogP3.54
Rot. Bonds15

About methyl 1-[(E)-4-[2-amino-4-carbamoyl-6-(3-morpholin-4-ylpropoxy)anilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carboxylate

methyl 1-[(E)-4-[2-amino-4-carbamoyl-6-(3-morpholin-4-ylpropoxy)anilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carboxylate (PubChem CID 154942487) has the molecular formula C33H43N9O5 and a molecular weight of 645.77 g/mol. Its IUPAC name is methyl 1-[(E)-4-[2-amino-4-carbamoyl-6-(3-morpholin-4-ylpropoxy)anilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(E)-4-[2-amino-4-carbamoyl-6-(3-morpholin-4-ylpropoxy)anilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carboxylate
PubChem CID154942487
Molecular FormulaC33H43N9O5
Molecular Weight645.77 g/mol
Exact Mass645.34
IUPAC Namemethyl 1-[(E)-4-[2-amino-4-carbamoyl-6-(3-morpholin-4-ylpropoxy)anilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carboxylate
SMILESCCn1nc(C)cc1Nc1nc2cc(C(=O)OC)ccc2n1C/C=C/CNc1c(N)cc(C(N)=O)cc1OCCCN1CCOCC1
InChIInChI=1S/C33H43N9O5/c1-4-42-29(18-22(2)39-42)38-33-37-26-20-23(32(44)45-3)8-9-27(26)41(33)12-6-5-10-36-30-25(34)19-24(31(35)43)21-28(30)47-15-7-11-40-13-16-46-17-14-40/h5-6,8-9,18-21,36H,4,7,10-17,34H2,1-3H3,(H2,35,43)(H,37,38)/b6-5+
InChIKeyOJEASZFZHNFPPP-AATRIKPKSA-N
XLogP3.54
TPSA176.81 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.77
LogP ≤ 53.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 1-[(E)-4-[4-carbamoyl-2-(3-morpholin-4-ylpropoxy)-6-nitroanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carboxylate
CID 154942519
1-[(E)-4-[2-amino-4-carbamoyl-6-(3-morpholin-4-ylpropoxy)anilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
CID 138523870
1-[4-[2-amino-6-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-4-carbamoylanilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]benzimidazole-5-carboxamide
CID 175028396
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
2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-1-[(E)-4-[2-[(4-amino-1-ethyl-3-methylpyrazole-5-carbonyl)amino]-5-carbamoyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide
CID 176944568
methyl 1-[(E)-4-[2-amino-4-methoxycarbonyl-6-(3-morpholin-4-ylpropoxy)anilino]but-2-enyl]-2-[2-(4-ethyl-2-methyl-1,3-thiazol-5-yl)-2-oxoethyl]-7-methoxybenzimidazole-5-carboxylate
CID 164977578
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-methoxybenzimidazole-5-carboxamide;formamide
CID 166139103
2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-1-[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazol-1-yl]but-2-enyl]-7-hydroxybenzimidazole-5-carboxamide
CID 170571360
1-[(E)-4-[5-carbamoyl-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methylbenzimidazol-1-yl]but-2-enyl]-2-(2-ethyl-5-methylpyrazole-3-carbonyl)imino-3-methyl-7-(3-morpholin-4-ylpropoxy)benzimidazole-5-carboxamide
CID 138523821
3-[(E)-4-[4-carbamoyl-2-nitro-6-[3-(8-oxa-2-azaspiro[4.5]decan-2-yl)propoxy]anilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]imidazo[4,5-b]pyridine-6-carboxamide
CID 176944601
tert-butyl N-[3-[[1-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazol-1-yl]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carbonyl]-methylamino]propyl]carbamate
CID 154942457
tert-butyl 3-[3-[3-amino-5-carbamoyl-2-[[(E)-4-[2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-5-sulfamoylbenzimidazol-1-yl]but-2-enyl]amino]phenoxy]propoxy]azetidine-1-carboxylate
CID 171430621

Frequently Asked Questions

What is the IUPAC name of methyl 1-[(E)-4-[2-amino-4-carbamoyl-6-(3-morpholin-4-ylpropoxy)anilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-[(E)-4-[2-amino-4-carbamoyl-6-(3-morpholin-4-ylpropoxy)anilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carboxylate (CID 154942487) is methyl 1-[(E)-4-[2-amino-4-carbamoyl-6-(3-morpholin-4-ylpropoxy)anilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-[(E)-4-[2-amino-4-carbamoyl-6-(3-morpholin-4-ylpropoxy)anilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-[(E)-4-[2-amino-4-carbamoyl-6-(3-morpholin-4-ylpropoxy)anilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carboxylate is CCn1nc(C)cc1Nc1nc2cc(C(=O)OC)ccc2n1C/C=C/CNc1c(N)cc(C(N)=O)cc1OCCCN1CCOCC1.
What is the InChIKey of methyl 1-[(E)-4-[2-amino-4-carbamoyl-6-(3-morpholin-4-ylpropoxy)anilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carboxylate?
The InChIKey is OJEASZFZHNFPPP-AATRIKPKSA-N. The full InChI is InChI=1S/C33H43N9O5/c1-4-42-29(18-22(2)39-42)38-33-37-26-20-23(32(44)45-3)8-9-27(26)41(33)12-6-5-10-36-30-25(34)19-24(31(35)43)21-28(30)47-15-7-11-40-13-16-46-17-14-40/h5-6,8-9,18-21,36H,4,7,10-17,34H2,1-3H3,(H2,35,43)(H,37,38)/b6-5+.
What are the key properties of methyl 1-[(E)-4-[2-amino-4-carbamoyl-6-(3-morpholin-4-ylpropoxy)anilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carboxylate?
methyl 1-[(E)-4-[2-amino-4-carbamoyl-6-(3-morpholin-4-ylpropoxy)anilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carboxylate has a molecular weight of 645.77 g/mol, XLogP of 3.54, 15 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(E)-4-[2-amino-4-carbamoyl-6-(3-morpholin-4-ylpropoxy)anilino]but-2-enyl]-2-[(2-ethyl-5-methylpyrazol-3-yl)amino]benzimidazole-5-carboxylate is sourced from PubChem (CID 154942487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).