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

C26H32N6O6 — CID 67462494

IUPAC4-[[6-(azetidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(N3CCC3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C26H32N6O6/c1-2-38-26(37)32-15-13-31(14-16-32)25(36)19(9-10-22(33)34)28-24(35)20-17-21(30-11-6-12-30)29-23(27-20)18-7-4-3-5-8-18/h3-5,7-8,17,19H,2,6,9-16H2,1H3,(H,28,35)(H,33,34)
InChIKeyVOTOKIIWCCMPFN-UHFFFAOYSA-N
MW524.58 g/mol
LogP1.62
Rot. Bonds9

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

4-[[6-(azetidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (PubChem CID 67462494) has the molecular formula C26H32N6O6 and a molecular weight of 524.58 g/mol. Its IUPAC name is 4-[[6-(azetidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name4-[[6-(azetidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
PubChem CID67462494
Molecular FormulaC26H32N6O6
Molecular Weight524.58 g/mol
Exact Mass524.24
IUPAC Name4-[[6-(azetidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
SMILESCCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(N3CCC3)nc(-c3ccccc3)n2)CC1
InChIInChI=1S/C26H32N6O6/c1-2-38-26(37)32-15-13-31(14-16-32)25(36)19(9-10-22(33)34)28-24(35)20-17-21(30-11-6-12-30)29-23(27-20)18-7-4-3-5-8-18/h3-5,7-8,17,19H,2,6,9-16H2,1H3,(H,28,35)(H,33,34)
InChIKeyVOTOKIIWCCMPFN-UHFFFAOYSA-N
XLogP1.62
TPSA145.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.58
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-piperidin-1-ylpyrimidine-4-carbonyl)amino]pentanoic acid
CID 67462328
(4S)-4-[[6-(azetidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid;trifluoromethanesulfonic acid
CID 87408633
5-(4-ethoxycarbonylpiperazin-1-yl)-4-[(6-morpholin-4-yl-2-phenylpyrimidine-4-carbonyl)amino]-5-oxopentanoic acid
CID 67460314
(4S)-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[(2-phenyl-6-piperazin-1-ylpyrimidine-4-carbonyl)amino]pentanoic acid;dihydrochloride
CID 67463550
(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-hydroxypiperidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-oxopentanoic acid;hydrochloride
CID 67462021
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
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
(4S)-4-[(6-tert-butyl-2-phenylpyrimidine-4-carbonyl)amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid
CID 67460935
5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxo-4-[[2-phenyl-6-(trifluoromethyl)pyrimidine-4-carbonyl]amino]pentanoic acid
CID 67461213

Frequently Asked Questions

What is the IUPAC name of 4-[[6-(azetidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The IUPAC name of 4-[[6-(azetidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid (CID 67462494) is 4-[[6-(azetidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid.
What is the SMILES notation for 4-[[6-(azetidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The canonical SMILES for 4-[[6-(azetidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is CCOC(=O)N1CCN(C(=O)C(CCC(=O)O)NC(=O)c2cc(N3CCC3)nc(-c3ccccc3)n2)CC1.
What is the InChIKey of 4-[[6-(azetidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
The InChIKey is VOTOKIIWCCMPFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O6/c1-2-38-26(37)32-15-13-31(14-16-32)25(36)19(9-10-22(33)34)28-24(35)20-17-21(30-11-6-12-30)29-23(27-20)18-7-4-3-5-8-18/h3-5,7-8,17,19H,2,6,9-16H2,1H3,(H,28,35)(H,33,34).
What are the key properties of 4-[[6-(azetidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid?
4-[[6-(azetidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid has a molecular weight of 524.58 g/mol, XLogP of 1.62, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(azetidin-1-yl)-2-phenylpyrimidine-4-carbonyl]amino]-5-(4-ethoxycarbonylpiperazin-1-yl)-5-oxopentanoic acid is sourced from PubChem (CID 67462494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).