3-[[2-(4-methylpiperazin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]phenol;2,2,2-trifluoroacetic acid

C18H19F3N6O3S — CID 89439081

IUPAC3-[[2-(4-methylpiperazin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]phenol;2,2,2-trifluoroacetic acid
SMILESCN1CCN(c2nc3ncnc(Nc4cccc(O)c4)c3s2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18N6OS.C2HF3O2/c1-21-5-7-22(8-6-21)16-20-15-13(24-16)14(17-10-18-15)19-11-3-2-4-12(23)9-11;3-2(4,5)1(6)7/h2-4,9-10,23H,5-8H2,1H3,(H,17,18,19);(H,6,7)
InChIKeyYYLHPBQBZFPIKU-UHFFFAOYSA-N
MW456.45 g/mol
LogP2.92
Rot. Bonds3

About 3-[[2-(4-methylpiperazin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]phenol;2,2,2-trifluoroacetic acid

3-[[2-(4-methylpiperazin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]phenol;2,2,2-trifluoroacetic acid (PubChem CID 89439081) has the molecular formula C18H19F3N6O3S and a molecular weight of 456.45 g/mol. Its IUPAC name is 3-[[2-(4-methylpiperazin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]phenol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[2-(4-methylpiperazin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]phenol;2,2,2-trifluoroacetic acid
PubChem CID89439081
Molecular FormulaC18H19F3N6O3S
Molecular Weight456.45 g/mol
Exact Mass456.12
IUPAC Name3-[[2-(4-methylpiperazin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]phenol;2,2,2-trifluoroacetic acid
SMILESCN1CCN(c2nc3ncnc(Nc4cccc(O)c4)c3s2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C16H18N6OS.C2HF3O2/c1-21-5-7-22(8-6-21)16-20-15-13(24-16)14(17-10-18-15)19-11-3-2-4-12(23)9-11;3-2(4,5)1(6)7/h2-4,9-10,23H,5-8H2,1H3,(H,17,18,19);(H,6,7)
InChIKeyYYLHPBQBZFPIKU-UHFFFAOYSA-N
XLogP2.92
TPSA114.71 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.45
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

3-[[6-[5-(piperazin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid
CID 89438660
4-(3-hydroxyanilino)quinazoline-7-carboxylic acid;hydrochloride
CID 20982572
4-(3-aminophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[3,2-d]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 146216301
benzene-1,3-diol;2,2,2-trifluoroacetic acid
CID 70611467
3-[[6-[5-(piperidin-1-ylmethyl)thiophen-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol
CID 54675436
4-N-(3-methylphenyl)-6-(4-methylpiperazin-1-yl)pyrimidine-4,5-diamine
CID 19138227
3-[[6-[4-(piperidin-1-ylmethyl)thiophen-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol
CID 54675741
N-(3-ethylphenyl)-2-[(2-piperidin-1-yl-[1,3]thiazolo[4,5-d]pyrimidin-7-yl)sulfanyl]acetamide
CID 52999475
2-(4-methylpiperazin-1-yl)-N,4-diphenyl-1,3-thiazole-5-carboxamide;hydrochloride
CID 42914913
3-[(6-methyl-5-phenylthieno[2,3-d]pyrimidin-4-yl)amino]phenol
CID 21009748
1-[6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3-phenylurea
CID 90544020
1-[3-(thieno[3,2-d]pyrimidin-4-ylamino)phenyl]ethanone
CID 17422025

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-methylpiperazin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]phenol;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[2-(4-methylpiperazin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]phenol;2,2,2-trifluoroacetic acid (CID 89439081) is 3-[[2-(4-methylpiperazin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]phenol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[2-(4-methylpiperazin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]phenol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[2-(4-methylpiperazin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]phenol;2,2,2-trifluoroacetic acid is CN1CCN(c2nc3ncnc(Nc4cccc(O)c4)c3s2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[[2-(4-methylpiperazin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]phenol;2,2,2-trifluoroacetic acid?
The InChIKey is YYLHPBQBZFPIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6OS.C2HF3O2/c1-21-5-7-22(8-6-21)16-20-15-13(24-16)14(17-10-18-15)19-11-3-2-4-12(23)9-11;3-2(4,5)1(6)7/h2-4,9-10,23H,5-8H2,1H3,(H,17,18,19);(H,6,7).
What are the key properties of 3-[[2-(4-methylpiperazin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]phenol;2,2,2-trifluoroacetic acid?
3-[[2-(4-methylpiperazin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]phenol;2,2,2-trifluoroacetic acid has a molecular weight of 456.45 g/mol, XLogP of 2.92, 3 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-methylpiperazin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]phenol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 89439081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).