5-[[3-(dimethylamino)propyl-[(Z)-1-(3-methylanilino)prop-1-enyl]amino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide

C34H46N6O2 — CID 89119911

About 5-[[3-(dimethylamino)propyl-[(Z)-1-(3-methylanilino)prop-1-enyl]amino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide

5-[[3-(dimethylamino)propyl-[(Z)-1-(3-methylanilino)prop-1-enyl]amino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide (PubChem CID 89119911) has the molecular formula C34H46N6O2 and a molecular weight of 570.78 g/mol. Its IUPAC name is 5-[[3-(dimethylamino)propyl-[(Z)-1-(3-methylanilino)prop-1-enyl]amino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 5-[[3-(dimethylamino)propyl-[(Z)-1-(3-methylanilino)prop-1-enyl]amino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide
• PubChem CID: 89119911
• Molecular Formula: C34H46N6O2
• Molecular Weight: 570.78 g/mol
• Exact Mass: 570.37
• IUPAC Name: 5-[[3-(dimethylamino)propyl-[(Z)-1-(3-methylanilino)prop-1-enyl]amino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide
• SMILES: C=C(Nc1ccccc1NC(=O)c1ccc(CN(CCCN(C)C)/C(=C\C)Nc2cccc(C)c2)cn1)OC(C)(C)C
• InChI: InChI=1S/C34H46N6O2/c1-9-32(37-28-15-12-14-25(2)22-28)40(21-13-20-39(7)8)24-27-18-19-31(35-23-27)33(41)38-30-17-11-10-16-29(30)36-26(3)42-34(4,5)6/h9-12,14-19,22-23,36-37H,3,13,20-21,24H2,1-2,4-8H3,(H,38,41)/b32-9-
• InChIKey: FSNVLJOFBIBNQU-RUWJBGHDSA-N
• XLogP: 7.07
• TPSA: 81.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.78
LogP ≤ 5	7.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(dimethylamino)propyl-[(Z)-1-(3-methylanilino)prop-1-enyl]amino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide?

The IUPAC name of 5-[[3-(dimethylamino)propyl-[(Z)-1-(3-methylanilino)prop-1-enyl]amino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide (CID 89119911) is 5-[[3-(dimethylamino)propyl-[(Z)-1-(3-methylanilino)prop-1-enyl]amino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide.

What is the SMILES notation for 5-[[3-(dimethylamino)propyl-[(Z)-1-(3-methylanilino)prop-1-enyl]amino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide?

The canonical SMILES for 5-[[3-(dimethylamino)propyl-[(Z)-1-(3-methylanilino)prop-1-enyl]amino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide is C=C(Nc1ccccc1NC(=O)c1ccc(CN(CCCN(C)C)/C(=C\C)Nc2cccc(C)c2)cn1)OC(C)(C)C.

What is the InChIKey of 5-[[3-(dimethylamino)propyl-[(Z)-1-(3-methylanilino)prop-1-enyl]amino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide?

The InChIKey is FSNVLJOFBIBNQU-RUWJBGHDSA-N. The full InChI is InChI=1S/C34H46N6O2/c1-9-32(37-28-15-12-14-25(2)22-28)40(21-13-20-39(7)8)24-27-18-19-31(35-23-27)33(41)38-30-17-11-10-16-29(30)36-26(3)42-34(4,5)6/h9-12,14-19,22-23,36-37H,3,13,20-21,24H2,1-2,4-8H3,(H,38,41)/b32-9-.

What are the key properties of 5-[[3-(dimethylamino)propyl-[(Z)-1-(3-methylanilino)prop-1-enyl]amino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide?

5-[[3-(dimethylamino)propyl-[(Z)-1-(3-methylanilino)prop-1-enyl]amino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide has a molecular weight of 570.78 g/mol, XLogP of 7.07, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[3-(dimethylamino)propyl-[(Z)-1-(3-methylanilino)prop-1-enyl]amino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 89119911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).