2-ethenyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-[methyl(propan-2-yl)amino]benzamide

C33H44N6O2 — CID 144652631

About 2-ethenyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-[methyl(propan-2-yl)amino]benzamide

2-ethenyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-[methyl(propan-2-yl)amino]benzamide (PubChem CID 144652631) has the molecular formula C33H44N6O2 and a molecular weight of 556.76 g/mol. Its IUPAC name is 2-ethenyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-[methyl(propan-2-yl)amino]benzamide.

Molecular Properties

• Compound Name: 2-ethenyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-[methyl(propan-2-yl)amino]benzamide
• PubChem CID: 144652631
• Molecular Formula: C33H44N6O2
• Molecular Weight: 556.76 g/mol
• Exact Mass: 556.35
• IUPAC Name: 2-ethenyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-[methyl(propan-2-yl)amino]benzamide
• SMILES: C=Cc1c(C(=O)NCc2c(CCC)cc(C)[nH]c2=O)cc(-c2ccnc(N3CCN(C)CC3)c2)cc1N(C)C(C)C
• InChI: InChI=1S/C33H44N6O2/c1-8-10-25-17-23(5)36-33(41)29(25)21-35-32(40)28-18-26(19-30(27(28)9-2)38(7)22(3)4)24-11-12-34-31(20-24)39-15-13-37(6)14-16-39/h9,11-12,17-20,22H,2,8,10,13-16,21H2,1,3-7H3,(H,35,40)(H,36,41)
• InChIKey: ZNGQLSOZFQAJBH-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 84.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.76
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-[methyl(propan-2-yl)amino]benzamide?

The IUPAC name of 2-ethenyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-[methyl(propan-2-yl)amino]benzamide (CID 144652631) is 2-ethenyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-[methyl(propan-2-yl)amino]benzamide.

What is the SMILES notation for 2-ethenyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-[methyl(propan-2-yl)amino]benzamide?

The canonical SMILES for 2-ethenyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-[methyl(propan-2-yl)amino]benzamide is C=Cc1c(C(=O)NCc2c(CCC)cc(C)[nH]c2=O)cc(-c2ccnc(N3CCN(C)CC3)c2)cc1N(C)C(C)C.

What is the InChIKey of 2-ethenyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-[methyl(propan-2-yl)amino]benzamide?

The InChIKey is ZNGQLSOZFQAJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N6O2/c1-8-10-25-17-23(5)36-33(41)29(25)21-35-32(40)28-18-26(19-30(27(28)9-2)38(7)22(3)4)24-11-12-34-31(20-24)39-15-13-37(6)14-16-39/h9,11-12,17-20,22H,2,8,10,13-16,21H2,1,3-7H3,(H,35,40)(H,36,41).

What are the key properties of 2-ethenyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-[methyl(propan-2-yl)amino]benzamide?

2-ethenyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-[methyl(propan-2-yl)amino]benzamide has a molecular weight of 556.76 g/mol, XLogP of 4.87, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethenyl-N-[(6-methyl-2-oxo-4-propyl-1H-pyridin-3-yl)methyl]-5-[2-(4-methylpiperazin-1-yl)-4-pyridinyl]-3-[methyl(propan-2-yl)amino]benzamide is sourced from PubChem (CID 144652631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).