amino 3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate

C19H23FN6O3 — CID 18469279

IUPACamino 3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate
SMILESNOC(=O)CCNC(=O)c1ccc(N2CCC(Nc3ncccn3)CC2)c(F)c1
InChIInChI=1S/C19H23FN6O3/c20-15-12-13(18(28)22-9-4-17(27)29-21)2-3-16(15)26-10-5-14(6-11-26)25-19-23-7-1-8-24-19/h1-3,7-8,12,14H,4-6,9-11,21H2,(H,22,28)(H,23,24,25)
InChIKeyCGEUHRYQRWWSCL-UHFFFAOYSA-N
MW402.43 g/mol
LogP1.23
Rot. Bonds7

About amino 3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate

amino 3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate (PubChem CID 18469279) has the molecular formula C19H23FN6O3 and a molecular weight of 402.43 g/mol. Its IUPAC name is amino 3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate.

Molecular Properties

Compound Nameamino 3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate
PubChem CID18469279
Molecular FormulaC19H23FN6O3
Molecular Weight402.43 g/mol
Exact Mass402.18
IUPAC Nameamino 3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate
SMILESNOC(=O)CCNC(=O)c1ccc(N2CCC(Nc3ncccn3)CC2)c(F)c1
InChIInChI=1S/C19H23FN6O3/c20-15-12-13(18(28)22-9-4-17(27)29-21)2-3-16(15)26-10-5-14(6-11-26)25-19-23-7-1-8-24-19/h1-3,7-8,12,14H,4-6,9-11,21H2,(H,22,28)(H,23,24,25)
InChIKeyCGEUHRYQRWWSCL-UHFFFAOYSA-N
XLogP1.23
TPSA122.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 51.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze amino 3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate with MolForge

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Related Compounds

3-amino-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
CID 66672209
3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-hydroxyphenyl)sulfonylamino]propanoic acid
CID 18469185
(2S)-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-[(4-hydroxyphenyl)sulfonylamino]propanoic acid
CID 66672236
N-[1-(2-fluorophenyl)piperidin-4-yl]pyrimidin-2-amine
CID 141014633
(2S)-3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-2-(prop-2-enylsulfonylamino)propanoic acid;phenol
CID 174428752
methyl 2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoate
CID 18469248
(2S)-2-(benzenesulfonamido)-3-[[3-fluoro-4-[(3R)-3-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoic acid
CID 70099915
4-[4-(cyclopropylmethylamino)piperidin-1-yl]-3-fluorobenzamide
CID 115307520
4-[[(2S)-3-[[3-methoxy-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]sulfamoyl]benzoic acid
CID 91185157
4-[(2S)-2-amino-3-[[2,3-difluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoyl]oxysulfonylbenzoic acid
CID 87099860
3-fluoro-4-morpholin-4-yl-N-(2-pyrazol-1-ylethyl)benzamide
CID 138998487
4-(4-ethoxypiperidin-1-yl)-3-fluorobenzoic acid
CID 61220908

Frequently Asked Questions

What is the IUPAC name of amino 3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate?
The IUPAC name of amino 3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate (CID 18469279) is amino 3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate.
What is the SMILES notation for amino 3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate?
The canonical SMILES for amino 3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate is NOC(=O)CCNC(=O)c1ccc(N2CCC(Nc3ncccn3)CC2)c(F)c1.
What is the InChIKey of amino 3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate?
The InChIKey is CGEUHRYQRWWSCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN6O3/c20-15-12-13(18(28)22-9-4-17(27)29-21)2-3-16(15)26-10-5-14(6-11-26)25-19-23-7-1-8-24-19/h1-3,7-8,12,14H,4-6,9-11,21H2,(H,22,28)(H,23,24,25).
What are the key properties of amino 3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate?
amino 3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate has a molecular weight of 402.43 g/mol, XLogP of 1.23, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for amino 3-[[3-fluoro-4-[4-(pyrimidin-2-ylamino)piperidin-1-yl]benzoyl]amino]propanoate is sourced from PubChem (CID 18469279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).