3-amino-N-[2,2-dimethyl-6-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide

C24H31N7O3 — CID 159352758

About 3-amino-N-[2,2-dimethyl-6-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide

3-amino-N-[2,2-dimethyl-6-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide (PubChem CID 159352758) has the molecular formula C24H31N7O3 and a molecular weight of 465.56 g/mol. Its IUPAC name is 3-amino-N-[2,2-dimethyl-6-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide.

Molecular Properties

• Compound Name: 3-amino-N-[2,2-dimethyl-6-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide
• PubChem CID: 159352758
• Molecular Formula: C24H31N7O3
• Molecular Weight: 465.56 g/mol
• Exact Mass: 465.25
• IUPAC Name: 3-amino-N-[2,2-dimethyl-6-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide
• SMILES: CNC(=O)CN1CCN(c2cc3c(cc2NC(=O)C(=CN)c2ncccn2)CC(C)(C)O3)CC1
• InChI: InChI=1S/C24H31N7O3/c1-24(2)13-16-11-18(29-23(33)17(14-25)22-27-5-4-6-28-22)19(12-20(16)34-24)31-9-7-30(8-10-31)15-21(32)26-3/h4-6,11-12,14H,7-10,13,15,25H2,1-3H3,(H,26,32)(H,29,33)
• InChIKey: RTHWSTWOHYSCFZ-UHFFFAOYSA-N
• XLogP: 1.00
• TPSA: 125.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.56
LogP ≤ 5	1.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-[2,2-dimethyl-6-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide?

The IUPAC name of 3-amino-N-[2,2-dimethyl-6-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide (CID 159352758) is 3-amino-N-[2,2-dimethyl-6-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide.

What is the SMILES notation for 3-amino-N-[2,2-dimethyl-6-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide?

The canonical SMILES for 3-amino-N-[2,2-dimethyl-6-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide is CNC(=O)CN1CCN(c2cc3c(cc2NC(=O)C(=CN)c2ncccn2)CC(C)(C)O3)CC1.

What is the InChIKey of 3-amino-N-[2,2-dimethyl-6-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide?

The InChIKey is RTHWSTWOHYSCFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O3/c1-24(2)13-16-11-18(29-23(33)17(14-25)22-27-5-4-6-28-22)19(12-20(16)34-24)31-9-7-30(8-10-31)15-21(32)26-3/h4-6,11-12,14H,7-10,13,15,25H2,1-3H3,(H,26,32)(H,29,33).

What are the key properties of 3-amino-N-[2,2-dimethyl-6-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide?

3-amino-N-[2,2-dimethyl-6-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide has a molecular weight of 465.56 g/mol, XLogP of 1.00, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-N-[2,2-dimethyl-6-[4-[2-(methylamino)-2-oxoethyl]piperazin-1-yl]-3H-1-benzofuran-5-yl]-2-pyrimidin-2-ylprop-2-enamide is sourced from PubChem (CID 159352758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).