3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-phenylpiperazine-1-carboxamide

C33H40N8O4 — CID 54500167

About 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-phenylpiperazine-1-carboxamide

3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-phenylpiperazine-1-carboxamide (PubChem CID 54500167) has the molecular formula C33H40N8O4 and a molecular weight of 612.74 g/mol. Its IUPAC name is 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-phenylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-phenylpiperazine-1-carboxamide
• PubChem CID: 54500167
• Molecular Formula: C33H40N8O4
• Molecular Weight: 612.74 g/mol
• Exact Mass: 612.32
• IUPAC Name: 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-phenylpiperazine-1-carboxamide
• SMILES: COc1ccc(CCNC(=O)CC2CN(C(=O)Nc3ccccc3)CCN2c2cc(C(C)C)nc(-n3ccnc3)n2)cc1OC
• InChI: InChI=1S/C33H40N8O4/c1-23(2)27-20-30(38-32(37-27)40-15-14-34-22-40)41-17-16-39(33(43)36-25-8-6-5-7-9-25)21-26(41)19-31(42)35-13-12-24-10-11-28(44-3)29(18-24)45-4/h5-11,14-15,18,20,22-23,26H,12-13,16-17,19,21H2,1-4H3,(H,35,42)(H,36,43)
• InChIKey: YBWAFDAPAOQEIS-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 126.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.74
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-phenylpiperazine-1-carboxamide?

The IUPAC name of 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-phenylpiperazine-1-carboxamide (CID 54500167) is 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-phenylpiperazine-1-carboxamide.

What is the SMILES notation for 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-phenylpiperazine-1-carboxamide?

The canonical SMILES for 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-phenylpiperazine-1-carboxamide is COc1ccc(CCNC(=O)CC2CN(C(=O)Nc3ccccc3)CCN2c2cc(C(C)C)nc(-n3ccnc3)n2)cc1OC.

What is the InChIKey of 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-phenylpiperazine-1-carboxamide?

The InChIKey is YBWAFDAPAOQEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40N8O4/c1-23(2)27-20-30(38-32(37-27)40-15-14-34-22-40)41-17-16-39(33(43)36-25-8-6-5-7-9-25)21-26(41)19-31(42)35-13-12-24-10-11-28(44-3)29(18-24)45-4/h5-11,14-15,18,20,22-23,26H,12-13,16-17,19,21H2,1-4H3,(H,35,42)(H,36,43).

What are the key properties of 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-phenylpiperazine-1-carboxamide?

3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-phenylpiperazine-1-carboxamide has a molecular weight of 612.74 g/mol, XLogP of 4.27, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]-4-(2-imidazol-1-yl-6-propan-2-ylpyrimidin-4-yl)-N-phenylpiperazine-1-carboxamide is sourced from PubChem (CID 54500167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).