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

C32H43N7O2 — CID 137415001

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

2-ethanimidoyl-N-[(4-methyl-2-oxo-6-propyl-1H-pyridin-3-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(propan-2-ylamino)benzamide (PubChem CID 137415001) has the molecular formula C32H43N7O2 and a molecular weight of 557.74 g/mol. Its IUPAC name is 2-ethanimidoyl-N-[(4-methyl-2-oxo-6-propyl-1H-pyridin-3-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(propan-2-ylamino)benzamide.

Molecular Properties

• Compound Name: 2-ethanimidoyl-N-[(4-methyl-2-oxo-6-propyl-1H-pyridin-3-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(propan-2-ylamino)benzamide
• PubChem CID: 137415001
• Molecular Formula: C32H43N7O2
• Molecular Weight: 557.74 g/mol
• Exact Mass: 557.35
• IUPAC Name: 2-ethanimidoyl-N-[(4-methyl-2-oxo-6-propyl-1H-pyridin-3-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(propan-2-ylamino)benzamide
• SMILES: [H]/N=C(\C)c1c(NC(C)C)cc(-c2ccc(N3CCN(C)CC3)nc2)cc1C(=O)NCc1c(C)cc(CCC)[nH]c1=O
• InChI: InChI=1S/C32H43N7O2/c1-7-8-25-15-21(4)27(32(41)37-25)19-35-31(40)26-16-24(17-28(36-20(2)3)30(26)22(5)33)23-9-10-29(34-18-23)39-13-11-38(6)12-14-39/h9-10,15-18,20,33,36H,7-8,11-14,19H2,1-6H3,(H,35,40)(H,37,41)/b33-22+
• InChIKey: DMSOWZJHMFMSQN-STKMKYKTSA-N
• XLogP: 4.59
• TPSA: 117.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.74
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-ethanimidoyl-N-[(4-methyl-2-oxo-6-propyl-1H-pyridin-3-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(propan-2-ylamino)benzamide (CID 137415001) is 2-ethanimidoyl-N-[(4-methyl-2-oxo-6-propyl-1H-pyridin-3-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(propan-2-ylamino)benzamide.

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

The canonical SMILES for 2-ethanimidoyl-N-[(4-methyl-2-oxo-6-propyl-1H-pyridin-3-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(propan-2-ylamino)benzamide is [H]/N=C(\C)c1c(NC(C)C)cc(-c2ccc(N3CCN(C)CC3)nc2)cc1C(=O)NCc1c(C)cc(CCC)[nH]c1=O.

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

The InChIKey is DMSOWZJHMFMSQN-STKMKYKTSA-N. The full InChI is InChI=1S/C32H43N7O2/c1-7-8-25-15-21(4)27(32(41)37-25)19-35-31(40)26-16-24(17-28(36-20(2)3)30(26)22(5)33)23-9-10-29(34-18-23)39-13-11-38(6)12-14-39/h9-10,15-18,20,33,36H,7-8,11-14,19H2,1-6H3,(H,35,40)(H,37,41)/b33-22+.

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

2-ethanimidoyl-N-[(4-methyl-2-oxo-6-propyl-1H-pyridin-3-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(propan-2-ylamino)benzamide has a molecular weight of 557.74 g/mol, XLogP of 4.59, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethanimidoyl-N-[(4-methyl-2-oxo-6-propyl-1H-pyridin-3-yl)methyl]-5-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]-3-(propan-2-ylamino)benzamide is sourced from PubChem (CID 137415001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).