3-[[4-(4-pyridin-2-ylpiperazin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid

C19H21N7O2S — CID 127029210

IUPAC3-[[4-(4-pyridin-2-ylpiperazin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
SMILESO=C(O)CCNc1nc(-c2nccs2)cc(N2CCN(c3ccccn3)CC2)n1
InChIInChI=1S/C19H21N7O2S/c27-17(28)4-6-22-19-23-14(18-21-7-12-29-18)13-16(24-19)26-10-8-25(9-11-26)15-3-1-2-5-20-15/h1-3,5,7,12-13H,4,6,8-11H2,(H,27,28)(H,22,23,24)
InChIKeyPINXVCIAVYOTCJ-UHFFFAOYSA-N
MW411.49 g/mol
LogP2.21
Rot. Bonds7

About 3-[[4-(4-pyridin-2-ylpiperazin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid

3-[[4-(4-pyridin-2-ylpiperazin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid (PubChem CID 127029210) has the molecular formula C19H21N7O2S and a molecular weight of 411.49 g/mol. Its IUPAC name is 3-[[4-(4-pyridin-2-ylpiperazin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[4-(4-pyridin-2-ylpiperazin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
PubChem CID127029210
Molecular FormulaC19H21N7O2S
Molecular Weight411.49 g/mol
Exact Mass411.15
IUPAC Name3-[[4-(4-pyridin-2-ylpiperazin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
SMILESO=C(O)CCNc1nc(-c2nccs2)cc(N2CCN(c3ccccn3)CC2)n1
InChIInChI=1S/C19H21N7O2S/c27-17(28)4-6-22-19-23-14(18-21-7-12-29-18)13-16(24-19)26-10-8-25(9-11-26)15-3-1-2-5-20-15/h1-3,5,7,12-13H,4,6,8-11H2,(H,27,28)(H,22,23,24)
InChIKeyPINXVCIAVYOTCJ-UHFFFAOYSA-N
XLogP2.21
TPSA107.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

N-(4-piperazin-1-yl-2-pyridinyl)-5-pyrimidin-5-yl-1,3-thiazol-2-amine
CID 15979015
5-(2-methylpyrimidin-5-yl)-N-(4-piperazin-1-yl-2-pyridinyl)-1,3-thiazol-2-amine
CID 15979137
N-(6-piperazin-1-yl-2-pyridinyl)-5-pyrimidin-5-yl-1,3-thiazol-2-amine
CID 15979261
(S)-N2-(1-(5-fluoropyridin-2-yl)ethyl)-6-(4-methylpiperazin-1-yl)-N4-(5-methylthiazol-2-yl)pyrimidine-2,4-diamine
CID 25104740
1-[4-[6-[[4-[4-Methyl-2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]-3-pyridinyl]piperazin-1-yl]ethanone
CID 126535633
N-[6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-yl]-5-pyridin-2-yl-1,3-thiazol-2-amine;hydrochloride
CID 137355929
3-[[4-(1,2,4,5-Tetrahydro-3-benzazepin-3-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
CID 127027278
3-[[4-[4-(4-Fluorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
CID 127029209
3-[[4-[4-(3,4-Dichlorophenyl)piperazin-1-yl]-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
CID 127035152
3-[[4-(3,4-dihydro-1H-isoquinolin-2-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
CID 127037632
3-[[4-(4-Phenylpiperidin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid
CID 127027279
2-[6-Methyl-2-[1-(pyridin-2-ylmethyl)piperidin-4-yl]pyrimidin-4-yl]-1,3-thiazole
CID 92553708

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-pyridin-2-ylpiperazin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
The IUPAC name of 3-[[4-(4-pyridin-2-ylpiperazin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid (CID 127029210) is 3-[[4-(4-pyridin-2-ylpiperazin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid.
What is the SMILES notation for 3-[[4-(4-pyridin-2-ylpiperazin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
The canonical SMILES for 3-[[4-(4-pyridin-2-ylpiperazin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid is O=C(O)CCNc1nc(-c2nccs2)cc(N2CCN(c3ccccn3)CC2)n1.
What is the InChIKey of 3-[[4-(4-pyridin-2-ylpiperazin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
The InChIKey is PINXVCIAVYOTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7O2S/c27-17(28)4-6-22-19-23-14(18-21-7-12-29-18)13-16(24-19)26-10-8-25(9-11-26)15-3-1-2-5-20-15/h1-3,5,7,12-13H,4,6,8-11H2,(H,27,28)(H,22,23,24).
What are the key properties of 3-[[4-(4-pyridin-2-ylpiperazin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid?
3-[[4-(4-pyridin-2-ylpiperazin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid has a molecular weight of 411.49 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(4-pyridin-2-ylpiperazin-1-yl)-6-(1,3-thiazol-2-yl)pyrimidin-2-yl]amino]propanoic acid is sourced from PubChem (CID 127029210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).