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

C28H36FN5O6 — CID 67464551

IUPACethyl 4-[(2S)-2-[[2-(4-fluorophenyl)-6-methylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(C)nc(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C28H36FN5O6/c1-6-39-27(38)34-15-13-33(14-16-34)26(37)21(11-12-23(35)40-28(3,4)5)32-25(36)22-17-18(2)30-24(31-22)19-7-9-20(29)10-8-19/h7-10,17,21H,6,11-16H2,1-5H3,(H,32,36)/t21-/m0/s1
InChIKeyJQNQWYFZQNOXTK-NRFANRHFSA-N
MW557.62 g/mol
LogP3.11
Rot. Bonds8

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

ethyl 4-[(2S)-2-[[2-(4-fluorophenyl)-6-methylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (PubChem CID 67464551) has the molecular formula C28H36FN5O6 and a molecular weight of 557.62 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-[[2-(4-fluorophenyl)-6-methylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-2-[[2-(4-fluorophenyl)-6-methylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
PubChem CID67464551
Molecular FormulaC28H36FN5O6
Molecular Weight557.62 g/mol
Exact Mass557.26
IUPAC Nameethyl 4-[(2S)-2-[[2-(4-fluorophenyl)-6-methylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)c2cc(C)nc(-c3ccc(F)cc3)n2)CC1
InChIInChI=1S/C28H36FN5O6/c1-6-39-27(38)34-15-13-33(14-16-34)26(37)21(11-12-23(35)40-28(3,4)5)32-25(36)22-17-18(2)30-24(31-22)19-7-9-20(29)10-8-19/h7-10,17,21H,6,11-16H2,1-5H3,(H,32,36)/t21-/m0/s1
InChIKeyJQNQWYFZQNOXTK-NRFANRHFSA-N
XLogP3.11
TPSA131.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.62
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 4-[(2S)-2-[[2-(4-fluorophenyl)-6-methylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate with MolForge

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Related Compounds

4-[6-[[(2S)-1-(4-ethoxycarbonylpiperazin-1-yl)-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]carbamoyl]-2-phenylpyrimidin-4-yl]benzoic acid
CID 67465160
ethyl 4-[(2S)-2-[(6-amino-2-phenylpyrimidine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 67462287
ethyl 4-[2-[(6-amino-2-phenylpyrimidine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 67462290
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
ethyl 4-[(2S)-2-[(6-anilino-2-phenylpyrimidine-4-carbonyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 67462423
ethyl 4-[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]pentanoyl]piperazine-1-carboxylate
CID 67459692
ethyl 4-[2-[[6-(cyclopropylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 67464266
ethyl 4-[(2S)-2-[[6-(3-hydroxybutyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 67462213
ethyl 4-[2-[[6-(2-ethoxy-2-oxoethyl)sulfanyl-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 67465043
ethyl 4-[(2S)-2-[[6-(benzylamino)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 67459610
ethyl 4-[(2S)-2-[[6-(2-methoxy-2-oxoethoxy)-2-phenylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate
CID 67461731
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[2-(4-methoxyphenyl)-6-methylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 67459641

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-[[2-(4-fluorophenyl)-6-methylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[(2S)-2-[[2-(4-fluorophenyl)-6-methylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate (CID 67464551) is ethyl 4-[(2S)-2-[[2-(4-fluorophenyl)-6-methylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-2-[[2-(4-fluorophenyl)-6-methylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-2-[[2-(4-fluorophenyl)-6-methylpyrimidine-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(C)nc(-c3ccc(F)cc3)n2)CC1.
What is the InChIKey of ethyl 4-[(2S)-2-[[2-(4-fluorophenyl)-6-methylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?
The InChIKey is JQNQWYFZQNOXTK-NRFANRHFSA-N. The full InChI is InChI=1S/C28H36FN5O6/c1-6-39-27(38)34-15-13-33(14-16-34)26(37)21(11-12-23(35)40-28(3,4)5)32-25(36)22-17-18(2)30-24(31-22)19-7-9-20(29)10-8-19/h7-10,17,21H,6,11-16H2,1-5H3,(H,32,36)/t21-/m0/s1.
What are the key properties of ethyl 4-[(2S)-2-[[2-(4-fluorophenyl)-6-methylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate?
ethyl 4-[(2S)-2-[[2-(4-fluorophenyl)-6-methylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate has a molecular weight of 557.62 g/mol, XLogP of 3.11, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-2-[[2-(4-fluorophenyl)-6-methylpyrimidine-4-carbonyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 67464551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).