ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(2-phenyl-6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]pentanoyl]piperazine-1-carboxylate

C30H37N7O6 — CID 67462380

About ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(2-phenyl-6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]pentanoyl]piperazine-1-carboxylate

ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(2-phenyl-6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]pentanoyl]piperazine-1-carboxylate (PubChem CID 67462380) has the molecular formula C30H37N7O6 and a molecular weight of 591.67 g/mol. Its IUPAC name is ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(2-phenyl-6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]pentanoyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(2-phenyl-6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]pentanoyl]piperazine-1-carboxylate
• PubChem CID: 67462380
• Molecular Formula: C30H37N7O6
• Molecular Weight: 591.67 g/mol
• Exact Mass: 591.28
• IUPAC Name: ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(2-phenyl-6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]pentanoyl]piperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)c2cc(-n3cccn3)nc(-c3ccccc3)n2)CC1
• InChI: InChI=1S/C30H37N7O6/c1-5-42-29(41)36-18-16-35(17-19-36)28(40)22(12-13-25(38)43-30(2,3)4)33-27(39)23-20-24(37-15-9-14-31-37)34-26(32-23)21-10-7-6-8-11-21/h6-11,14-15,20,22H,5,12-13,16-19H2,1-4H3,(H,33,39)
• InChIKey: XZICVGMTHAQULB-UHFFFAOYSA-N
• XLogP: 2.85
• TPSA: 148.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.67
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(2-phenyl-6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]pentanoyl]piperazine-1-carboxylate?

The IUPAC name of ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(2-phenyl-6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]pentanoyl]piperazine-1-carboxylate (CID 67462380) is ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(2-phenyl-6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]pentanoyl]piperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(2-phenyl-6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]pentanoyl]piperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(2-phenyl-6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]pentanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)c2cc(-n3cccn3)nc(-c3ccccc3)n2)CC1.

What is the InChIKey of ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(2-phenyl-6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]pentanoyl]piperazine-1-carboxylate?

The InChIKey is XZICVGMTHAQULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O6/c1-5-42-29(41)36-18-16-35(17-19-36)28(40)22(12-13-25(38)43-30(2,3)4)33-27(39)23-20-24(37-15-9-14-31-37)34-26(32-23)21-10-7-6-8-11-21/h6-11,14-15,20,22H,5,12-13,16-19H2,1-4H3,(H,33,39).

What are the key properties of ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(2-phenyl-6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]pentanoyl]piperazine-1-carboxylate?

ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(2-phenyl-6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]pentanoyl]piperazine-1-carboxylate has a molecular weight of 591.67 g/mol, XLogP of 2.85, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(2-phenyl-6-pyrazol-1-ylpyrimidine-4-carbonyl)amino]pentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 67462380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).