5-[[2-(dimethylamino)ethyl-[1-(propylamino)ethenyl]amino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide

C28H42N6O2 — CID 89124274

IUPAC5-[[2-(dimethylamino)ethyl-[1-(propylamino)ethenyl]amino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide
SMILESC=C(Nc1ccccc1NC(=O)c1ccc(CN(CCN(C)C)C(=C)NCCC)cn1)OC(C)(C)C
InChIInChI=1S/C28H42N6O2/c1-9-16-29-21(2)34(18-17-33(7)8)20-23-14-15-26(30-19-23)27(35)32-25-13-11-10-12-24(25)31-22(3)36-28(4,5)6/h10-15,19,29,31H,2-3,9,16-18,20H2,1,4-8H3,(H,32,35)
InChIKeyBQPPARUPKQQCPZ-UHFFFAOYSA-N
MW494.68 g/mol
LogP4.87
Rot. Bonds14

About 5-[[2-(dimethylamino)ethyl-[1-(propylamino)ethenyl]amino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide

5-[[2-(dimethylamino)ethyl-[1-(propylamino)ethenyl]amino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide (PubChem CID 89124274) has the molecular formula C28H42N6O2 and a molecular weight of 494.68 g/mol. Its IUPAC name is 5-[[2-(dimethylamino)ethyl-[1-(propylamino)ethenyl]amino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name5-[[2-(dimethylamino)ethyl-[1-(propylamino)ethenyl]amino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide
PubChem CID89124274
Molecular FormulaC28H42N6O2
Molecular Weight494.68 g/mol
Exact Mass494.34
IUPAC Name5-[[2-(dimethylamino)ethyl-[1-(propylamino)ethenyl]amino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide
SMILESC=C(Nc1ccccc1NC(=O)c1ccc(CN(CCN(C)C)C(=C)NCCC)cn1)OC(C)(C)C
InChIInChI=1S/C28H42N6O2/c1-9-16-29-21(2)34(18-17-33(7)8)20-23-14-15-26(30-19-23)27(35)32-25-13-11-10-12-24(25)31-22(3)36-28(4,5)6/h10-15,19,29,31H,2-3,9,16-18,20H2,1,4-8H3,(H,32,35)
InChIKeyBQPPARUPKQQCPZ-UHFFFAOYSA-N
XLogP4.87
TPSA81.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.68
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[[2-(dimethylamino)ethyl-[1-(propylamino)ethenyl]amino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide?
The IUPAC name of 5-[[2-(dimethylamino)ethyl-[1-(propylamino)ethenyl]amino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide (CID 89124274) is 5-[[2-(dimethylamino)ethyl-[1-(propylamino)ethenyl]amino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[[2-(dimethylamino)ethyl-[1-(propylamino)ethenyl]amino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide?
The canonical SMILES for 5-[[2-(dimethylamino)ethyl-[1-(propylamino)ethenyl]amino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide is C=C(Nc1ccccc1NC(=O)c1ccc(CN(CCN(C)C)C(=C)NCCC)cn1)OC(C)(C)C.
What is the InChIKey of 5-[[2-(dimethylamino)ethyl-[1-(propylamino)ethenyl]amino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide?
The InChIKey is BQPPARUPKQQCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N6O2/c1-9-16-29-21(2)34(18-17-33(7)8)20-23-14-15-26(30-19-23)27(35)32-25-13-11-10-12-24(25)31-22(3)36-28(4,5)6/h10-15,19,29,31H,2-3,9,16-18,20H2,1,4-8H3,(H,32,35).
What are the key properties of 5-[[2-(dimethylamino)ethyl-[1-(propylamino)ethenyl]amino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide?
5-[[2-(dimethylamino)ethyl-[1-(propylamino)ethenyl]amino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide has a molecular weight of 494.68 g/mol, XLogP of 4.87, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(dimethylamino)ethyl-[1-(propylamino)ethenyl]amino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 89124274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).