(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[[(1S)-1-phenylethyl]amino]piperidine-4-carboxylic acid

C18H22FN5O2 — CID 118116588

IUPAC(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[[(1S)-1-phenylethyl]amino]piperidine-4-carboxylic acid
SMILESC[C@H](N[C@H]1CN(c2ncnc(N)c2F)CCC1C(=O)O)c1ccccc1
InChIInChI=1S/C18H22FN5O2/c1-11(12-5-3-2-4-6-12)23-14-9-24(8-7-13(14)18(25)26)17-15(19)16(20)21-10-22-17/h2-6,10-11,13-14,23H,7-9H2,1H3,(H,25,26)(H2,20,21,22)/t11-,13?,14-/m0/s1
InChIKeyXWPFXYNUVTYNKL-UFPXDFCQSA-N
MW359.41 g/mol
LogP1.83
Rot. Bonds5

About (3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[[(1S)-1-phenylethyl]amino]piperidine-4-carboxylic acid

(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[[(1S)-1-phenylethyl]amino]piperidine-4-carboxylic acid (PubChem CID 118116588) has the molecular formula C18H22FN5O2 and a molecular weight of 359.41 g/mol. Its IUPAC name is (3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[[(1S)-1-phenylethyl]amino]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[[(1S)-1-phenylethyl]amino]piperidine-4-carboxylic acid
PubChem CID118116588
Molecular FormulaC18H22FN5O2
Molecular Weight359.41 g/mol
Exact Mass359.18
IUPAC Name(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[[(1S)-1-phenylethyl]amino]piperidine-4-carboxylic acid
SMILESC[C@H](N[C@H]1CN(c2ncnc(N)c2F)CCC1C(=O)O)c1ccccc1
InChIInChI=1S/C18H22FN5O2/c1-11(12-5-3-2-4-6-12)23-14-9-24(8-7-13(14)18(25)26)17-15(19)16(20)21-10-22-17/h2-6,10-11,13-14,23H,7-9H2,1H3,(H,25,26)(H2,20,21,22)/t11-,13?,14-/m0/s1
InChIKeyXWPFXYNUVTYNKL-UFPXDFCQSA-N
XLogP1.83
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.41
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[[(1S)-1-phenylethyl]amino]piperidine-4-carboxylic acid?
The IUPAC name of (3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[[(1S)-1-phenylethyl]amino]piperidine-4-carboxylic acid (CID 118116588) is (3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[[(1S)-1-phenylethyl]amino]piperidine-4-carboxylic acid.
What is the SMILES notation for (3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[[(1S)-1-phenylethyl]amino]piperidine-4-carboxylic acid?
The canonical SMILES for (3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[[(1S)-1-phenylethyl]amino]piperidine-4-carboxylic acid is C[C@H](N[C@H]1CN(c2ncnc(N)c2F)CCC1C(=O)O)c1ccccc1.
What is the InChIKey of (3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[[(1S)-1-phenylethyl]amino]piperidine-4-carboxylic acid?
The InChIKey is XWPFXYNUVTYNKL-UFPXDFCQSA-N. The full InChI is InChI=1S/C18H22FN5O2/c1-11(12-5-3-2-4-6-12)23-14-9-24(8-7-13(14)18(25)26)17-15(19)16(20)21-10-22-17/h2-6,10-11,13-14,23H,7-9H2,1H3,(H,25,26)(H2,20,21,22)/t11-,13?,14-/m0/s1.
What are the key properties of (3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[[(1S)-1-phenylethyl]amino]piperidine-4-carboxylic acid?
(3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[[(1S)-1-phenylethyl]amino]piperidine-4-carboxylic acid has a molecular weight of 359.41 g/mol, XLogP of 1.83, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(6-amino-5-fluoropyrimidin-4-yl)-3-[[(1S)-1-phenylethyl]amino]piperidine-4-carboxylic acid is sourced from PubChem (CID 118116588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).