ethyl 3-[[1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-2-oxopiperidin-3-yl]amino]benzoate

C23H29FN6O3 — CID 67972133

IUPACethyl 3-[[1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-2-oxopiperidin-3-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC2CCCN([C@@H]3CCCN(c4ncnc(N)c4F)C3)C2=O)c1
InChIInChI=1S/C23H29FN6O3/c1-2-33-23(32)15-6-3-7-16(12-15)28-18-9-5-11-30(22(18)31)17-8-4-10-29(13-17)21-19(24)20(25)26-14-27-21/h3,6-7,12,14,17-18,28H,2,4-5,8-11,13H2,1H3,(H2,25,26,27)/t17-,18?/m1/s1
InChIKeyQGXHULNHYPFUDU-QNSVNVJESA-N
MW456.52 g/mol
LogP2.45
Rot. Bonds6

About ethyl 3-[[1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-2-oxopiperidin-3-yl]amino]benzoate

ethyl 3-[[1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-2-oxopiperidin-3-yl]amino]benzoate (PubChem CID 67972133) has the molecular formula C23H29FN6O3 and a molecular weight of 456.52 g/mol. Its IUPAC name is ethyl 3-[[1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-2-oxopiperidin-3-yl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-2-oxopiperidin-3-yl]amino]benzoate
PubChem CID67972133
Molecular FormulaC23H29FN6O3
Molecular Weight456.52 g/mol
Exact Mass456.23
IUPAC Nameethyl 3-[[1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-2-oxopiperidin-3-yl]amino]benzoate
SMILESCCOC(=O)c1cccc(NC2CCCN([C@@H]3CCCN(c4ncnc(N)c4F)C3)C2=O)c1
InChIInChI=1S/C23H29FN6O3/c1-2-33-23(32)15-6-3-7-16(12-15)28-18-9-5-11-30(22(18)31)17-8-4-10-29(13-17)21-19(24)20(25)26-14-27-21/h3,6-7,12,14,17-18,28H,2,4-5,8-11,13H2,1H3,(H2,25,26,27)/t17-,18?/m1/s1
InChIKeyQGXHULNHYPFUDU-QNSVNVJESA-N
XLogP2.45
TPSA113.68 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze ethyl 3-[[1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-2-oxopiperidin-3-yl]amino]benzoate with MolForge

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Related Compounds

Methyl 3-[[1-[2-(4-fluoroanilino)pyrimidin-4-yl]pyrrolidin-3-yl]carbamoylamino]benzoate
CID 44525934
Ethyl 3-[(6-phenylpyrimidin-4-yl)amino]benzoate
CID 16014858
Methyl 3-[[1-[2-[(4-fluorophenyl)methylamino]pyrimidin-4-yl]piperidin-4-yl]carbamoylamino]benzoate
CID 44525964
Methyl 3-[2-[[2-(4-fluoroanilino)pyrimidin-4-yl]amino]ethylcarbamoylamino]benzoate
CID 44525970
ethyl 3-[[(E)-N'-[4-methyl-6-(2-phenylethylamino)pyrimidin-2-yl]carbamimidoyl]amino]benzoate
CID 44532427
Methyl 3-[[4-[(dimethylamino)methyl]-1-(6-oxo-5,7-dihydropyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189166
Methyl 3-[[4-amino-1-(6-aminopyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189169
Methyl 3-[[4-amino-1-(2-aminopyrimidin-4-yl)piperidine-4-carbonyl]amino]benzoate
CID 122189170
Methyl 3-[[1-(6-acetamidopyrimidin-4-yl)-4-aminopiperidine-4-carbonyl]amino]benzoate
CID 122189171
Methyl 3-[(4-amino-1-pyrimidin-4-ylpiperidine-4-carbonyl)amino]benzoate
CID 122189168
Methyl 3-[[1-(2-acetamidopyrimidin-4-yl)-4-aminopiperidine-4-carbonyl]amino]benzoate
CID 122189172
Ethyl 3-[(4-pyridin-2-ylpyrimidin-2-yl)amino]benzoate
CID 14722177

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-2-oxopiperidin-3-yl]amino]benzoate?
The IUPAC name of ethyl 3-[[1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-2-oxopiperidin-3-yl]amino]benzoate (CID 67972133) is ethyl 3-[[1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-2-oxopiperidin-3-yl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-2-oxopiperidin-3-yl]amino]benzoate?
The canonical SMILES for ethyl 3-[[1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-2-oxopiperidin-3-yl]amino]benzoate is CCOC(=O)c1cccc(NC2CCCN([C@@H]3CCCN(c4ncnc(N)c4F)C3)C2=O)c1.
What is the InChIKey of ethyl 3-[[1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-2-oxopiperidin-3-yl]amino]benzoate?
The InChIKey is QGXHULNHYPFUDU-QNSVNVJESA-N. The full InChI is InChI=1S/C23H29FN6O3/c1-2-33-23(32)15-6-3-7-16(12-15)28-18-9-5-11-30(22(18)31)17-8-4-10-29(13-17)21-19(24)20(25)26-14-27-21/h3,6-7,12,14,17-18,28H,2,4-5,8-11,13H2,1H3,(H2,25,26,27)/t17-,18?/m1/s1.
What are the key properties of ethyl 3-[[1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-2-oxopiperidin-3-yl]amino]benzoate?
ethyl 3-[[1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-2-oxopiperidin-3-yl]amino]benzoate has a molecular weight of 456.52 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[1-[(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)piperidin-3-yl]-2-oxopiperidin-3-yl]amino]benzoate is sourced from PubChem (CID 67972133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).