3-[(E)-2-[2-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethenyl]phenol;hydrochloride

C20H23ClN6OS — CID 87833244

IUPAC3-[(E)-2-[2-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethenyl]phenol;hydrochloride
SMILESCc1nc(Nc2ncc(/C=C/c3cccc(O)c3)s2)cc(N2CCNCC2)n1.Cl
InChIInChI=1S/C20H22N6OS.ClH/c1-14-23-18(12-19(24-14)26-9-7-21-8-10-26)25-20-22-13-17(28-20)6-5-15-3-2-4-16(27)11-15;/h2-6,11-13,21,27H,7-10H2,1H3,(H,22,23,24,25);1H/b6-5+;
InChIKeyCUPXMUMXAHMLDJ-IPZCTEOASA-N
MW430.97 g/mol
LogP3.69
Rot. Bonds5

About 3-[(E)-2-[2-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethenyl]phenol;hydrochloride

3-[(E)-2-[2-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethenyl]phenol;hydrochloride (PubChem CID 87833244) has the molecular formula C20H23ClN6OS and a molecular weight of 430.97 g/mol. Its IUPAC name is 3-[(E)-2-[2-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethenyl]phenol;hydrochloride.

Molecular Properties

Compound Name3-[(E)-2-[2-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethenyl]phenol;hydrochloride
PubChem CID87833244
Molecular FormulaC20H23ClN6OS
Molecular Weight430.97 g/mol
Exact Mass430.13
IUPAC Name3-[(E)-2-[2-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethenyl]phenol;hydrochloride
SMILESCc1nc(Nc2ncc(/C=C/c3cccc(O)c3)s2)cc(N2CCNCC2)n1.Cl
InChIInChI=1S/C20H22N6OS.ClH/c1-14-23-18(12-19(24-14)26-9-7-21-8-10-26)25-20-22-13-17(28-20)6-5-15-3-2-4-16(27)11-15;/h2-6,11-13,21,27H,7-10H2,1H3,(H,22,23,24,25);1H/b6-5+;
InChIKeyCUPXMUMXAHMLDJ-IPZCTEOASA-N
XLogP3.69
TPSA86.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.97
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(E)-2-[2-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethenyl]phenol;hydrochloride?
The IUPAC name of 3-[(E)-2-[2-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethenyl]phenol;hydrochloride (CID 87833244) is 3-[(E)-2-[2-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethenyl]phenol;hydrochloride.
What is the SMILES notation for 3-[(E)-2-[2-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethenyl]phenol;hydrochloride?
The canonical SMILES for 3-[(E)-2-[2-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethenyl]phenol;hydrochloride is Cc1nc(Nc2ncc(/C=C/c3cccc(O)c3)s2)cc(N2CCNCC2)n1.Cl.
What is the InChIKey of 3-[(E)-2-[2-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethenyl]phenol;hydrochloride?
The InChIKey is CUPXMUMXAHMLDJ-IPZCTEOASA-N. The full InChI is InChI=1S/C20H22N6OS.ClH/c1-14-23-18(12-19(24-14)26-9-7-21-8-10-26)25-20-22-13-17(28-20)6-5-15-3-2-4-16(27)11-15;/h2-6,11-13,21,27H,7-10H2,1H3,(H,22,23,24,25);1H/b6-5+;.
What are the key properties of 3-[(E)-2-[2-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethenyl]phenol;hydrochloride?
3-[(E)-2-[2-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethenyl]phenol;hydrochloride has a molecular weight of 430.97 g/mol, XLogP of 3.69, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-[2-[(2-methyl-6-piperazin-1-ylpyrimidin-4-yl)amino]-1,3-thiazol-5-yl]ethenyl]phenol;hydrochloride is sourced from PubChem (CID 87833244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).