(E)-2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2-methylphenyl]-N-[6-(methanesulfonamido)-3-pyridinyl]hept-2-enamide

C28H35N5O3S — CID 142333544

IUPAC(E)-2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2-methylphenyl]-N-[6-(methanesulfonamido)-3-pyridinyl]hept-2-enamide
SMILESCCCC/C=C(/C(=O)Nc1ccc(NS(C)(=O)=O)nc1)c1cc(-c2cncc(CN(C)C)c2)ccc1C
InChIInChI=1S/C28H35N5O3S/c1-6-7-8-9-25(28(34)31-24-12-13-27(30-18-24)32-37(5,35)36)26-15-22(11-10-20(26)2)23-14-21(16-29-17-23)19-33(3)4/h9-18H,6-8,19H2,1-5H3,(H,30,32)(H,31,34)/b25-9+
InChIKeyXTTQBGOSSYUVCM-YCPBAFNGSA-N
MW521.69 g/mol
LogP5.10
Rot. Bonds11

About (E)-2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2-methylphenyl]-N-[6-(methanesulfonamido)-3-pyridinyl]hept-2-enamide

(E)-2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2-methylphenyl]-N-[6-(methanesulfonamido)-3-pyridinyl]hept-2-enamide (PubChem CID 142333544) has the molecular formula C28H35N5O3S and a molecular weight of 521.69 g/mol. Its IUPAC name is (E)-2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2-methylphenyl]-N-[6-(methanesulfonamido)-3-pyridinyl]hept-2-enamide.

Molecular Properties

Compound Name(E)-2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2-methylphenyl]-N-[6-(methanesulfonamido)-3-pyridinyl]hept-2-enamide
PubChem CID142333544
Molecular FormulaC28H35N5O3S
Molecular Weight521.69 g/mol
Exact Mass521.25
IUPAC Name(E)-2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2-methylphenyl]-N-[6-(methanesulfonamido)-3-pyridinyl]hept-2-enamide
SMILESCCCC/C=C(/C(=O)Nc1ccc(NS(C)(=O)=O)nc1)c1cc(-c2cncc(CN(C)C)c2)ccc1C
InChIInChI=1S/C28H35N5O3S/c1-6-7-8-9-25(28(34)31-24-12-13-27(30-18-24)32-37(5,35)36)26-15-22(11-10-20(26)2)23-14-21(16-29-17-23)19-33(3)4/h9-18H,6-8,19H2,1-5H3,(H,30,32)(H,31,34)/b25-9+
InChIKeyXTTQBGOSSYUVCM-YCPBAFNGSA-N
XLogP5.10
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.69
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2-methylphenyl]-N-[6-(methanesulfonamido)-3-pyridinyl]hept-2-enamide with MolForge

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Related Compounds

N-[3-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2-(methylamino)phenyl]buta-1,3-dien-2-yl]-6-methylpyridin-3-amine;ethane
CID 142334013
5-[5-[(dimethylamino)methyl]-3-pyridinyl]-N-[6-[methyl(propyl)amino]-3-pyridinyl]-1H-indazole-3-carboxamide
CID 144555414
2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2-(methylamino)phenyl]-N-[6-(2-fluorophenoxy)-3-pyridinyl]prop-2-enamide
CID 166774219
N-[3-[5-[5-[(4,4-difluoropiperidin-1-yl)methyl]-3-pyridinyl]-2-methylphenyl]buta-1,3-dien-2-yl]-5-[(dimethylamino)methyl]pyridin-3-amine;methane
CID 142333826
N-(6-cyano-3-pyridinyl)-5-[5-[(dimethylamino)methyl]-3-pyridinyl]-1H-indazole-3-carboxamide
CID 89450447
N-[5-[butyl(methyl)amino]-2-pyridinyl]methanesulfonamide
CID 113030576
5-[5-[(dimethylamino)methyl]-3-pyridinyl]-N-[6-(trifluoromethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 89450413
N-[5-[2-(dimethylamino)ethylamino]-2-pyridinyl]pentanamide
CID 113025485
5-[5-[(dimethylamino)methyl]-3-pyridinyl]-N-[6-(3-ethylpentanoyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 147387455
N-[5-[4-amino-3-[3-[[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]amino]-3-oxoprop-1-en-2-yl]phenyl]-3-pyridinyl]cyclopropanecarboxamide
CID 166774366
3-[5-[5-(methanesulfonamido)-2-methylphenyl]-3-pyridinyl]propanoic acid
CID 167820078
5-[5-[(dimethylamino)methyl]-3-pyridinyl]-N-[6-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazole-3-carboxamide
CID 89450996

Frequently Asked Questions

What is the IUPAC name of (E)-2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2-methylphenyl]-N-[6-(methanesulfonamido)-3-pyridinyl]hept-2-enamide?
The IUPAC name of (E)-2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2-methylphenyl]-N-[6-(methanesulfonamido)-3-pyridinyl]hept-2-enamide (CID 142333544) is (E)-2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2-methylphenyl]-N-[6-(methanesulfonamido)-3-pyridinyl]hept-2-enamide.
What is the SMILES notation for (E)-2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2-methylphenyl]-N-[6-(methanesulfonamido)-3-pyridinyl]hept-2-enamide?
The canonical SMILES for (E)-2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2-methylphenyl]-N-[6-(methanesulfonamido)-3-pyridinyl]hept-2-enamide is CCCC/C=C(/C(=O)Nc1ccc(NS(C)(=O)=O)nc1)c1cc(-c2cncc(CN(C)C)c2)ccc1C.
What is the InChIKey of (E)-2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2-methylphenyl]-N-[6-(methanesulfonamido)-3-pyridinyl]hept-2-enamide?
The InChIKey is XTTQBGOSSYUVCM-YCPBAFNGSA-N. The full InChI is InChI=1S/C28H35N5O3S/c1-6-7-8-9-25(28(34)31-24-12-13-27(30-18-24)32-37(5,35)36)26-15-22(11-10-20(26)2)23-14-21(16-29-17-23)19-33(3)4/h9-18H,6-8,19H2,1-5H3,(H,30,32)(H,31,34)/b25-9+.
What are the key properties of (E)-2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2-methylphenyl]-N-[6-(methanesulfonamido)-3-pyridinyl]hept-2-enamide?
(E)-2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2-methylphenyl]-N-[6-(methanesulfonamido)-3-pyridinyl]hept-2-enamide has a molecular weight of 521.69 g/mol, XLogP of 5.10, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[5-[5-[(dimethylamino)methyl]-3-pyridinyl]-2-methylphenyl]-N-[6-(methanesulfonamido)-3-pyridinyl]hept-2-enamide is sourced from PubChem (CID 142333544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).