5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(6-morpholin-4-yl-2-phenylpyrimidine-4-carbonyl)amino]-5-oxopentanoic acid

C27H34N6O7 — CID 67460314

IUPAC5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(6-morpholin-4-yl-2-phenylpyrimidine-4-carbonyl)amino]-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(N3CCOCC3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C27H34N6O7/c1-2-40-27(38)33-12-10-32(11-13-33)26(37)20(8-9-23(34)35)29-25(36)21-18-22(31-14-16-39-17-15-31)30-24(28-21)19-6-4-3-5-7-19/h3-7,18,20H,2,8-17H2,1H3,(H,29,36)(H,34,35)
InChIKeyQYCPAGGTJKCYPL-UHFFFAOYSA-N
MW554.60 g/mol
LogP1.24
Rot. Bonds9

About 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(6-morpholin-4-yl-2-phenylpyrimidine-4-carbonyl)amino]-5-oxopentanoic acid

5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(6-morpholin-4-yl-2-phenylpyrimidine-4-carbonyl)amino]-5-oxopentanoic acid (PubChem CID 67460314) has the molecular formula C27H34N6O7 and a molecular weight of 554.60 g/mol. Its IUPAC name is 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(6-morpholin-4-yl-2-phenylpyrimidine-4-carbonyl)amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(6-morpholin-4-yl-2-phenylpyrimidine-4-carbonyl)amino]-5-oxopentanoic acid
PubChem CID67460314
Molecular FormulaC27H34N6O7
Molecular Weight554.60 g/mol
Exact Mass554.25
IUPAC Name5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(6-morpholin-4-yl-2-phenylpyrimidine-4-carbonyl)amino]-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(N3CCOCC3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C27H34N6O7/c1-2-40-27(38)33-12-10-32(11-13-33)26(37)20(8-9-23(34)35)29-25(36)21-18-22(31-14-16-39-17-15-31)30-24(28-21)19-6-4-3-5-7-19/h3-7,18,20H,2,8-17H2,1H3,(H,29,36)(H,34,35)
InChIKeyQYCPAGGTJKCYPL-UHFFFAOYSA-N
XLogP1.24
TPSA154.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.60
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(6-morpholin-4-yl-2-phenylpyrimidine-4-carbonyl)amino]-5-oxopentanoic acid with MolForge

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Related Compounds

4-[[6-(azetidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 67462494
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-piperidin-1-ylpyrimidine-4-carbonyl)amino]pentanoic acid
CID 67462328
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-piperazin-1-ylpyrimidine-4-carbonyl)amino]pentanoic acid;dihydrochloride
CID 67463550
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-hydroxypiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid;hydrochloride
CID 67462021
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(morpholin-4-ylmethyl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 12001028
(4S)-4-[[6-(azetidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;trifluoromethanesulfonic acid
CID 87408633
(3S)-4-(4-ethoxycarbonylpiperazin-1-yl)-4-oxo-3-[(2-phenyl-6-pyrrolidin-1-ylpyrimidine-4-carbonyl)amino]butanoic acid
CID 143811326
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-(4-methoxypiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid;formic acid
CID 67462975
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(6-methoxy-2-phenylpyrimidine-4-carbonyl)amino]-5-oxopentanoic acid
CID 67462583
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[[6-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid
CID 67462214
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
(4S)-4-[(6-tert-butyl-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 67460935

Frequently Asked Questions

What is the IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(6-morpholin-4-yl-2-phenylpyrimidine-4-carbonyl)amino]-5-oxopentanoic acid?
The IUPAC name of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(6-morpholin-4-yl-2-phenylpyrimidine-4-carbonyl)amino]-5-oxopentanoic acid (CID 67460314) is 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(6-morpholin-4-yl-2-phenylpyrimidine-4-carbonyl)amino]-5-oxopentanoic acid.
What is the SMILES notation for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(6-morpholin-4-yl-2-phenylpyrimidine-4-carbonyl)amino]-5-oxopentanoic acid?
The canonical SMILES for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(6-morpholin-4-yl-2-phenylpyrimidine-4-carbonyl)amino]-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(N3CCOCC3)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(6-morpholin-4-yl-2-phenylpyrimidine-4-carbonyl)amino]-5-oxopentanoic acid?
The InChIKey is QYCPAGGTJKCYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O7/c1-2-40-27(38)33-12-10-32(11-13-33)26(37)20(8-9-23(34)35)29-25(36)21-18-22(31-14-16-39-17-15-31)30-24(28-21)19-6-4-3-5-7-19/h3-7,18,20H,2,8-17H2,1H3,(H,29,36)(H,34,35).
What are the key properties of 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(6-morpholin-4-yl-2-phenylpyrimidine-4-carbonyl)amino]-5-oxopentanoic acid?
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(6-morpholin-4-yl-2-phenylpyrimidine-4-carbonyl)amino]-5-oxopentanoic acid has a molecular weight of 554.60 g/mol, XLogP of 1.24, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(6-morpholin-4-yl-2-phenylpyrimidine-4-carbonyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 67460314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).