ethyl 4-[(2S)-2-[(6-anilino-2-phenylpyrimidine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate

C33H40N6O6 — CID 67462423

About ethyl 4-[(2S)-2-[(6-anilino-2-phenylpyrimidine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate

ethyl 4-[(2S)-2-[(6-anilino-2-phenylpyrimidine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (PubChem CID 67462423) has the molecular formula C33H40N6O6 and a molecular weight of 616.72 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-[(6-anilino-2-phenylpyrimidine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[(2S)-2-[(6-anilino-2-phenylpyrimidine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
• PubChem CID: 67462423
• Molecular Formula: C33H40N6O6
• Molecular Weight: 616.72 g/mol
• Exact Mass: 616.30
• IUPAC Name: ethyl 4-[(2S)-2-[(6-anilino-2-phenylpyrimidine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(Nc3ccccc3)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C33H40N6O6/c1-5-44-32(43)39-20-18-38(19-21-39)31(42)25(16-17-28(40)45-33(2,3)4)36-30(41)26-22-27(34-24-14-10-7-11-15-24)37-29(35-26)23-12-8-6-9-13-23/h6-15,22,25H,5,16-21H2,1-4H3,(H,36,41)(H,34,35,37)/t25-/m0/s1
• InChIKey: ZZPHSHJZNIYJGC-VWLOTQADSA-N
• XLogP: 4.41
• TPSA: 143.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.72
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-[(6-anilino-2-phenylpyrimidine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[(2S)-2-[(6-anilino-2-phenylpyrimidine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (CID 67462423) is ethyl 4-[(2S)-2-[(6-anilino-2-phenylpyrimidine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[(2S)-2-[(6-anilino-2-phenylpyrimidine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[(2S)-2-[(6-anilino-2-phenylpyrimidine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(Nc3ccccc3)nc(-c3ccccc3)n2)CC1.

What is the InChIKey of ethyl 4-[(2S)-2-[(6-anilino-2-phenylpyrimidine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

The InChIKey is ZZPHSHJZNIYJGC-VWLOTQADSA-N. The full InChI is InChI=1S/C33H40N6O6/c1-5-44-32(43)39-20-18-38(19-21-39)31(42)25(16-17-28(40)45-33(2,3)4)36-30(41)26-22-27(34-24-14-10-7-11-15-24)37-29(35-26)23-12-8-6-9-13-23/h6-15,22,25H,5,16-21H2,1-4H3,(H,36,41)(H,34,35,37)/t25-/m0/s1.

What are the key properties of ethyl 4-[(2S)-2-[(6-anilino-2-phenylpyrimidine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?

ethyl 4-[(2S)-2-[(6-anilino-2-phenylpyrimidine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate has a molecular weight of 616.72 g/mol, XLogP of 4.41, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[(2S)-2-[(6-anilino-2-phenylpyrimidine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 67462423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).