2-[2-fluoro-6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]-4-[(pyrimidin-2-ylamino)methyl]-1,3-thiazole-5-carboxylic acid

C19H19FN6O3S — CID 177360510

IUPAC2-[2-fluoro-6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]-4-[(pyrimidin-2-ylamino)methyl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(-c2ccc(N3CCC(O)CC3)nc2F)nc1CNc1ncccn1
InChIInChI=1S/C19H19FN6O3S/c20-16-12(2-3-14(25-16)26-8-4-11(27)5-9-26)17-24-13(15(30-17)18(28)29)10-23-19-21-6-1-7-22-19/h1-3,6-7,11,27H,4-5,8-10H2,(H,28,29)(H,21,22,23)
InChIKeyJVNXCLJDROLWNP-UHFFFAOYSA-N
MW430.47 g/mol
LogP2.41
Rot. Bonds6

About 2-[2-fluoro-6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]-4-[(pyrimidin-2-ylamino)methyl]-1,3-thiazole-5-carboxylic acid

2-[2-fluoro-6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]-4-[(pyrimidin-2-ylamino)methyl]-1,3-thiazole-5-carboxylic acid (PubChem CID 177360510) has the molecular formula C19H19FN6O3S and a molecular weight of 430.47 g/mol. Its IUPAC name is 2-[2-fluoro-6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]-4-[(pyrimidin-2-ylamino)methyl]-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[2-fluoro-6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]-4-[(pyrimidin-2-ylamino)methyl]-1,3-thiazole-5-carboxylic acid
PubChem CID177360510
Molecular FormulaC19H19FN6O3S
Molecular Weight430.47 g/mol
Exact Mass430.12
IUPAC Name2-[2-fluoro-6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]-4-[(pyrimidin-2-ylamino)methyl]-1,3-thiazole-5-carboxylic acid
SMILESO=C(O)c1sc(-c2ccc(N3CCC(O)CC3)nc2F)nc1CNc1ncccn1
InChIInChI=1S/C19H19FN6O3S/c20-16-12(2-3-14(25-16)26-8-4-11(27)5-9-26)17-24-13(15(30-17)18(28)29)10-23-19-21-6-1-7-22-19/h1-3,6-7,11,27H,4-5,8-10H2,(H,28,29)(H,21,22,23)
InChIKeyJVNXCLJDROLWNP-UHFFFAOYSA-N
XLogP2.41
TPSA124.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]-4-[(pyrimidin-2-ylamino)methyl]-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 2-[2-fluoro-6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]-4-[(pyrimidin-2-ylamino)methyl]-1,3-thiazole-5-carboxylic acid (CID 177360510) is 2-[2-fluoro-6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]-4-[(pyrimidin-2-ylamino)methyl]-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 2-[2-fluoro-6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]-4-[(pyrimidin-2-ylamino)methyl]-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 2-[2-fluoro-6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]-4-[(pyrimidin-2-ylamino)methyl]-1,3-thiazole-5-carboxylic acid is O=C(O)c1sc(-c2ccc(N3CCC(O)CC3)nc2F)nc1CNc1ncccn1.
What is the InChIKey of 2-[2-fluoro-6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]-4-[(pyrimidin-2-ylamino)methyl]-1,3-thiazole-5-carboxylic acid?
The InChIKey is JVNXCLJDROLWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN6O3S/c20-16-12(2-3-14(25-16)26-8-4-11(27)5-9-26)17-24-13(15(30-17)18(28)29)10-23-19-21-6-1-7-22-19/h1-3,6-7,11,27H,4-5,8-10H2,(H,28,29)(H,21,22,23).
What are the key properties of 2-[2-fluoro-6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]-4-[(pyrimidin-2-ylamino)methyl]-1,3-thiazole-5-carboxylic acid?
2-[2-fluoro-6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]-4-[(pyrimidin-2-ylamino)methyl]-1,3-thiazole-5-carboxylic acid has a molecular weight of 430.47 g/mol, XLogP of 2.41, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-6-(4-hydroxypiperidin-1-yl)-3-pyridinyl]-4-[(pyrimidin-2-ylamino)methyl]-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 177360510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).