ethyl 4-[2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-3-methylpiperazine-1-carboxylate

C33H45N5O7 — CID 67462229

About ethyl 4-[2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-3-methylpiperazine-1-carboxylate

ethyl 4-[2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-3-methylpiperazine-1-carboxylate (PubChem CID 67462229) has the molecular formula C33H45N5O7 and a molecular weight of 623.75 g/mol. Its IUPAC name is ethyl 4-[2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-[2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-3-methylpiperazine-1-carboxylate
• PubChem CID: 67462229
• Molecular Formula: C33H45N5O7
• Molecular Weight: 623.75 g/mol
• Exact Mass: 623.33
• IUPAC Name: ethyl 4-[2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-3-methylpiperazine-1-carboxylate
• SMILES: CCOC(=O)N1CCN(C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)c2cc(OC3CCCC3)nc(-c3ccccc3)n2)C(C)C1
• InChI: InChI=1S/C33H45N5O7/c1-6-43-32(42)37-18-19-38(22(2)21-37)31(41)25(16-17-28(39)45-33(3,4)5)35-30(40)26-20-27(44-24-14-10-11-15-24)36-29(34-26)23-12-8-7-9-13-23/h7-9,12-13,20,22,24-25H,6,10-11,14-19,21H2,1-5H3,(H,35,40)
• InChIKey: WJNSTCLXUNMTQV-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 140.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	623.75
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-3-methylpiperazine-1-carboxylate?

The IUPAC name of ethyl 4-[2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-3-methylpiperazine-1-carboxylate (CID 67462229) is ethyl 4-[2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-3-methylpiperazine-1-carboxylate.

What is the SMILES notation for ethyl 4-[2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-3-methylpiperazine-1-carboxylate?

The canonical SMILES for ethyl 4-[2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-3-methylpiperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(CCC(=O)OC(C)(C)C)NC(=O)c2cc(OC3CCCC3)nc(-c3ccccc3)n2)C(C)C1.

What is the InChIKey of ethyl 4-[2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-3-methylpiperazine-1-carboxylate?

The InChIKey is WJNSTCLXUNMTQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N5O7/c1-6-43-32(42)37-18-19-38(22(2)21-37)31(41)25(16-17-28(39)45-33(3,4)5)35-30(40)26-20-27(44-24-14-10-11-15-24)36-29(34-26)23-12-8-7-9-13-23/h7-9,12-13,20,22,24-25H,6,10-11,14-19,21H2,1-5H3,(H,35,40).

What are the key properties of ethyl 4-[2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-3-methylpiperazine-1-carboxylate?

ethyl 4-[2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 623.75 g/mol, XLogP of 4.37, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[2-[(6-cyclopentyloxy-2-phenylpyrimidine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 67462229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).