5-[[1-(4-methoxyanilino)ethenyl-(5-morpholin-4-ylpentyl)amino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide

C37H50N6O4 — CID 89119934

IUPAC5-[[1-(4-methoxyanilino)ethenyl-(5-morpholin-4-ylpentyl)amino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide
SMILESC=C(Nc1ccccc1NC(=O)c1ccc(CN(CCCCCN2CCOCC2)C(=C)Nc2ccc(OC)cc2)cn1)OC(C)(C)C
InChIInChI=1S/C37H50N6O4/c1-28(39-31-15-17-32(45-6)18-16-31)43(21-11-7-10-20-42-22-24-46-25-23-42)27-30-14-19-35(38-26-30)36(44)41-34-13-9-8-12-33(34)40-29(2)47-37(3,4)5/h8-9,12-19,26,39-40H,1-2,7,10-11,20-25,27H2,3-6H3,(H,41,44)
InChIKeyMBZKDYKSPVXNBL-UHFFFAOYSA-N
MW642.85 g/mol
LogP6.93
Rot. Bonds17

About 5-[[1-(4-methoxyanilino)ethenyl-(5-morpholin-4-ylpentyl)amino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide

5-[[1-(4-methoxyanilino)ethenyl-(5-morpholin-4-ylpentyl)amino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide (PubChem CID 89119934) has the molecular formula C37H50N6O4 and a molecular weight of 642.85 g/mol. Its IUPAC name is 5-[[1-(4-methoxyanilino)ethenyl-(5-morpholin-4-ylpentyl)amino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[[1-(4-methoxyanilino)ethenyl-(5-morpholin-4-ylpentyl)amino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide
PubChem CID89119934
Molecular FormulaC37H50N6O4
Molecular Weight642.85 g/mol
Exact Mass642.39
IUPAC Name5-[[1-(4-methoxyanilino)ethenyl-(5-morpholin-4-ylpentyl)amino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide
SMILESC=C(Nc1ccccc1NC(=O)c1ccc(CN(CCCCCN2CCOCC2)C(=C)Nc2ccc(OC)cc2)cn1)OC(C)(C)C
InChIInChI=1S/C37H50N6O4/c1-28(39-31-15-17-32(45-6)18-16-31)43(21-11-7-10-20-42-22-24-46-25-23-42)27-30-14-19-35(38-26-30)36(44)41-34-13-9-8-12-33(34)40-29(2)47-37(3,4)5/h8-9,12-19,26,39-40H,1-2,7,10-11,20-25,27H2,3-6H3,(H,41,44)
InChIKeyMBZKDYKSPVXNBL-UHFFFAOYSA-N
XLogP6.93
TPSA100.22 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.85
LogP ≤ 56.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]-5-[[3-morpholin-4-ylpropyl-[1-(pyridin-4-ylamino)ethenyl]amino]methyl]pyridine-2-carboxamide
CID 89124436
N-(2-aminophenyl)-5-[[1-(3,4-dimethoxyanilino)ethenyl-(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carboxamide
CID 89119876
tert-butyl N-[2-[[5-[[[4-(dimethylamino)phenyl]carbamoyl-(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 59225046
tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(pyridin-4-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 59224861
tert-butyl N-[2-[[5-[[cyclopentylcarbamoyl(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 59224985
tert-butyl N-[2-[[5-[[2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 59225138
tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(pyrrolidin-1-ylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 59225143
tert-butyl N-[2-[[5-[[3-morpholin-4-ylpropyl(propylcarbamoyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 59224937
N-(2-aminophenyl)-5-[[(2-methoxyphenyl)carbamoyl-(5-morpholin-4-ylpentyl)amino]methyl]pyridine-2-carboxamide
CID 59225224
tert-butyl N-[2-[[5-[[[(Z)-[amino(methylsulfanyl)methylidene]carbamoyl]-(3-morpholin-4-ylpropyl)amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
CID 145488712
N-(2-aminophenyl)-5-[[1-(cyclopentylamino)ethenyl-(4-morpholin-4-ylbutyl)amino]methyl]pyridine-2-carboxamide
CID 89124292
N-(2-aminophenyl)-5-[[2-hydroxyethyl-[1-(4-methoxyanilino)ethenyl]amino]methyl]pyridine-2-carboxamide
CID 89119903

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-methoxyanilino)ethenyl-(5-morpholin-4-ylpentyl)amino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide?
The IUPAC name of 5-[[1-(4-methoxyanilino)ethenyl-(5-morpholin-4-ylpentyl)amino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide (CID 89119934) is 5-[[1-(4-methoxyanilino)ethenyl-(5-morpholin-4-ylpentyl)amino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[[1-(4-methoxyanilino)ethenyl-(5-morpholin-4-ylpentyl)amino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide?
The canonical SMILES for 5-[[1-(4-methoxyanilino)ethenyl-(5-morpholin-4-ylpentyl)amino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide is C=C(Nc1ccccc1NC(=O)c1ccc(CN(CCCCCN2CCOCC2)C(=C)Nc2ccc(OC)cc2)cn1)OC(C)(C)C.
What is the InChIKey of 5-[[1-(4-methoxyanilino)ethenyl-(5-morpholin-4-ylpentyl)amino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide?
The InChIKey is MBZKDYKSPVXNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H50N6O4/c1-28(39-31-15-17-32(45-6)18-16-31)43(21-11-7-10-20-42-22-24-46-25-23-42)27-30-14-19-35(38-26-30)36(44)41-34-13-9-8-12-33(34)40-29(2)47-37(3,4)5/h8-9,12-19,26,39-40H,1-2,7,10-11,20-25,27H2,3-6H3,(H,41,44).
What are the key properties of 5-[[1-(4-methoxyanilino)ethenyl-(5-morpholin-4-ylpentyl)amino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide?
5-[[1-(4-methoxyanilino)ethenyl-(5-morpholin-4-ylpentyl)amino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide has a molecular weight of 642.85 g/mol, XLogP of 6.93, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-methoxyanilino)ethenyl-(5-morpholin-4-ylpentyl)amino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 89119934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).