N-benzyl-2-[4-[2-[2-[[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-oxoethoxy]acetyl]piperazin-1-yl]acetamide

C35H38N6O6 — CID 166634579

About N-benzyl-2-[4-[2-[2-[[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-oxoethoxy]acetyl]piperazin-1-yl]acetamide

N-benzyl-2-[4-[2-[2-[[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-oxoethoxy]acetyl]piperazin-1-yl]acetamide (PubChem CID 166634579) has the molecular formula C35H38N6O6 and a molecular weight of 638.73 g/mol. Its IUPAC name is N-benzyl-2-[4-[2-[2-[[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-oxoethoxy]acetyl]piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-benzyl-2-[4-[2-[2-[[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-oxoethoxy]acetyl]piperazin-1-yl]acetamide
• PubChem CID: 166634579
• Molecular Formula: C35H38N6O6
• Molecular Weight: 638.73 g/mol
• Exact Mass: 638.29
• IUPAC Name: N-benzyl-2-[4-[2-[2-[[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-oxoethoxy]acetyl]piperazin-1-yl]acetamide
• SMILES: COc1ccc(-c2cc(NC(=O)COCC(=O)N3CCN(CC(=O)NCc4ccccc4)CC3)nc(-c3ccc(OC)cc3)n2)cc1
• InChI: InChI=1S/C35H38N6O6/c1-45-28-12-8-26(9-13-28)30-20-31(39-35(37-30)27-10-14-29(46-2)15-11-27)38-33(43)23-47-24-34(44)41-18-16-40(17-19-41)22-32(42)36-21-25-6-4-3-5-7-25/h3-15,20H,16-19,21-24H2,1-2H3,(H,36,42)(H,37,38,39,43)
• InChIKey: FOUMCQXZCZVGEH-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 135.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.73
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[4-[2-[2-[[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-oxoethoxy]acetyl]piperazin-1-yl]acetamide?

The IUPAC name of N-benzyl-2-[4-[2-[2-[[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-oxoethoxy]acetyl]piperazin-1-yl]acetamide (CID 166634579) is N-benzyl-2-[4-[2-[2-[[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-oxoethoxy]acetyl]piperazin-1-yl]acetamide.

What is the SMILES notation for N-benzyl-2-[4-[2-[2-[[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-oxoethoxy]acetyl]piperazin-1-yl]acetamide?

The canonical SMILES for N-benzyl-2-[4-[2-[2-[[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-oxoethoxy]acetyl]piperazin-1-yl]acetamide is COc1ccc(-c2cc(NC(=O)COCC(=O)N3CCN(CC(=O)NCc4ccccc4)CC3)nc(-c3ccc(OC)cc3)n2)cc1.

What is the InChIKey of N-benzyl-2-[4-[2-[2-[[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-oxoethoxy]acetyl]piperazin-1-yl]acetamide?

The InChIKey is FOUMCQXZCZVGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N6O6/c1-45-28-12-8-26(9-13-28)30-20-31(39-35(37-30)27-10-14-29(46-2)15-11-27)38-33(43)23-47-24-34(44)41-18-16-40(17-19-41)22-32(42)36-21-25-6-4-3-5-7-25/h3-15,20H,16-19,21-24H2,1-2H3,(H,36,42)(H,37,38,39,43).

What are the key properties of N-benzyl-2-[4-[2-[2-[[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-oxoethoxy]acetyl]piperazin-1-yl]acetamide?

N-benzyl-2-[4-[2-[2-[[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-oxoethoxy]acetyl]piperazin-1-yl]acetamide has a molecular weight of 638.73 g/mol, XLogP of 3.24, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-2-[4-[2-[2-[[2,6-bis(4-methoxyphenyl)pyrimidin-4-yl]amino]-2-oxoethoxy]acetyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 166634579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).