(3S)-1-[6-(2-fluoroanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid

C16H17FN4O2 — CID 99975918

IUPAC(3S)-1-[6-(2-fluoroanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(c2cc(Nc3ccccc3F)ncn2)C1
InChIInChI=1S/C16H17FN4O2/c17-12-5-1-2-6-13(12)20-14-8-15(19-10-18-14)21-7-3-4-11(9-21)16(22)23/h1-2,5-6,8,10-11H,3-4,7,9H2,(H,22,23)(H,18,19,20)/t11-/m0/s1
InChIKeyZIHKQXQHDMLMDD-NSHDSACASA-N
MW316.34 g/mol
LogP2.66
Rot. Bonds4

About (3S)-1-[6-(2-fluoroanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid

(3S)-1-[6-(2-fluoroanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid (PubChem CID 99975918) has the molecular formula C16H17FN4O2 and a molecular weight of 316.34 g/mol. Its IUPAC name is (3S)-1-[6-(2-fluoroanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[6-(2-fluoroanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid
PubChem CID99975918
Molecular FormulaC16H17FN4O2
Molecular Weight316.34 g/mol
Exact Mass316.13
IUPAC Name(3S)-1-[6-(2-fluoroanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCCN(c2cc(Nc3ccccc3F)ncn2)C1
InChIInChI=1S/C16H17FN4O2/c17-12-5-1-2-6-13(12)20-14-8-15(19-10-18-14)21-7-3-4-11(9-21)16(22)23/h1-2,5-6,8,10-11H,3-4,7,9H2,(H,22,23)(H,18,19,20)/t11-/m0/s1
InChIKeyZIHKQXQHDMLMDD-NSHDSACASA-N
XLogP2.66
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-[6-(4-methoxyanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid
CID 99975929
1-(2-fluorophenyl)-3-(6-piperidin-1-ylpyrimidin-4-yl)urea
CID 90544753
(3R)-1-[(2-fluorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 28512627
6-(4-ethylpiperazin-1-yl)-N-(2-fluorophenyl)pyrimidin-4-amine
CID 112858117
1-[6-(2-fluoroanilino)-2-methylpyrimidin-4-yl]piperidine-4-carboxylic acid
CID 113193622
N-[(2-fluorophenyl)methyl]-1-(6-pyrazol-1-ylpyrimidin-4-yl)piperidine-3-carboxamide
CID 56764965
1-[6-(cyclopropylmethyl)pyrimidin-4-yl]piperidine-3-carboxylic acid
CID 126848226
1-(6-phenylpyrimidin-4-yl)pyrrolidine-3-carboxylic acid
CID 102549329
6-piperidin-1-yl-N-(2,3,4-trifluorophenyl)pyrimidin-4-amine
CID 112856176
1-[1-(6-anilinopyrimidin-4-yl)piperidin-3-yl]-1,2,4-triazole-3-carboxamide
CID 167963785
(4-chlorophenyl)-[(3S)-1-[6-(2-hydroxyethylamino)pyrimidin-4-yl]piperidin-3-yl]methanone
CID 95564096
(3S)-1-[6-(3,5-dimethylpyrazol-1-yl)pyrimidin-4-yl]-N-[(2-fluorophenyl)methyl]piperidine-3-carboxamide
CID 95367750

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[6-(2-fluoroanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[6-(2-fluoroanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid (CID 99975918) is (3S)-1-[6-(2-fluoroanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[6-(2-fluoroanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[6-(2-fluoroanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid is O=C(O)[C@H]1CCCN(c2cc(Nc3ccccc3F)ncn2)C1.
What is the InChIKey of (3S)-1-[6-(2-fluoroanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid?
The InChIKey is ZIHKQXQHDMLMDD-NSHDSACASA-N. The full InChI is InChI=1S/C16H17FN4O2/c17-12-5-1-2-6-13(12)20-14-8-15(19-10-18-14)21-7-3-4-11(9-21)16(22)23/h1-2,5-6,8,10-11H,3-4,7,9H2,(H,22,23)(H,18,19,20)/t11-/m0/s1.
What are the key properties of (3S)-1-[6-(2-fluoroanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid?
(3S)-1-[6-(2-fluoroanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid has a molecular weight of 316.34 g/mol, XLogP of 2.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[6-(2-fluoroanilino)pyrimidin-4-yl]piperidine-3-carboxylic acid is sourced from PubChem (CID 99975918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).