2-[1-[5-[6-(pyrimidin-2-ylamino)-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid

C19H20N6O2S — CID 58706622

IUPAC2-[1-[5-[6-(pyrimidin-2-ylamino)-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2ncc(-c3cccc(Nc4ncccn4)n3)s2)CC1
InChIInChI=1S/C19H20N6O2S/c26-17(27)11-13-5-9-25(10-6-13)19-22-12-15(28-19)14-3-1-4-16(23-14)24-18-20-7-2-8-21-18/h1-4,7-8,12-13H,5-6,9-11H2,(H,26,27)(H,20,21,23,24)
InChIKeyZOXWGUGWRIHMKF-UHFFFAOYSA-N
MW396.48 g/mol
LogP3.43
Rot. Bonds6

About 2-[1-[5-[6-(pyrimidin-2-ylamino)-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid

2-[1-[5-[6-(pyrimidin-2-ylamino)-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid (PubChem CID 58706622) has the molecular formula C19H20N6O2S and a molecular weight of 396.48 g/mol. Its IUPAC name is 2-[1-[5-[6-(pyrimidin-2-ylamino)-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[5-[6-(pyrimidin-2-ylamino)-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid
PubChem CID58706622
Molecular FormulaC19H20N6O2S
Molecular Weight396.48 g/mol
Exact Mass396.14
IUPAC Name2-[1-[5-[6-(pyrimidin-2-ylamino)-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid
SMILESO=C(O)CC1CCN(c2ncc(-c3cccc(Nc4ncccn4)n3)s2)CC1
InChIInChI=1S/C19H20N6O2S/c26-17(27)11-13-5-9-25(10-6-13)19-22-12-15(28-19)14-3-1-4-16(23-14)24-18-20-7-2-8-21-18/h1-4,7-8,12-13H,5-6,9-11H2,(H,26,27)(H,20,21,23,24)
InChIKeyZOXWGUGWRIHMKF-UHFFFAOYSA-N
XLogP3.43
TPSA104.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.48
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[5-[6-(pyrimidin-2-ylamino)-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-[5-[6-(pyrimidin-2-ylamino)-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid (CID 58706622) is 2-[1-[5-[6-(pyrimidin-2-ylamino)-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-[5-[6-(pyrimidin-2-ylamino)-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-[5-[6-(pyrimidin-2-ylamino)-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid is O=C(O)CC1CCN(c2ncc(-c3cccc(Nc4ncccn4)n3)s2)CC1.
What is the InChIKey of 2-[1-[5-[6-(pyrimidin-2-ylamino)-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid?
The InChIKey is ZOXWGUGWRIHMKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O2S/c26-17(27)11-13-5-9-25(10-6-13)19-22-12-15(28-19)14-3-1-4-16(23-14)24-18-20-7-2-8-21-18/h1-4,7-8,12-13H,5-6,9-11H2,(H,26,27)(H,20,21,23,24).
What are the key properties of 2-[1-[5-[6-(pyrimidin-2-ylamino)-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid?
2-[1-[5-[6-(pyrimidin-2-ylamino)-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid has a molecular weight of 396.48 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[5-[6-(pyrimidin-2-ylamino)-2-pyridinyl]-1,3-thiazol-2-yl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 58706622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).