3-[[6-[5-(piperazin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid

C23H22F3N5O4S — CID 89438660

IUPAC3-[[6-[5-(piperazin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.Oc1cccc(Nc2ncnc3cc(-c4ccc(CN5CCNCC5)o4)sc23)c1
InChIInChI=1S/C21H21N5O2S.C2HF3O2/c27-15-3-1-2-14(10-15)25-21-20-17(23-13-24-21)11-19(29-20)18-5-4-16(28-18)12-26-8-6-22-7-9-26;3-2(4,5)1(6)7/h1-5,10-11,13,22,27H,6-9,12H2,(H,23,24,25);(H,6,7)
InChIKeyWTDDLHFXTXHPEA-UHFFFAOYSA-N
MW521.52 g/mol
LogP4.44
Rot. Bonds5

About 3-[[6-[5-(piperazin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid

3-[[6-[5-(piperazin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid (PubChem CID 89438660) has the molecular formula C23H22F3N5O4S and a molecular weight of 521.52 g/mol. Its IUPAC name is 3-[[6-[5-(piperazin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[[6-[5-(piperazin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid
PubChem CID89438660
Molecular FormulaC23H22F3N5O4S
Molecular Weight521.52 g/mol
Exact Mass521.13
IUPAC Name3-[[6-[5-(piperazin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.Oc1cccc(Nc2ncnc3cc(-c4ccc(CN5CCNCC5)o4)sc23)c1
InChIInChI=1S/C21H21N5O2S.C2HF3O2/c27-15-3-1-2-14(10-15)25-21-20-17(23-13-24-21)11-19(29-20)18-5-4-16(28-18)12-26-8-6-22-7-9-26;3-2(4,5)1(6)7/h1-5,10-11,13,22,27H,6-9,12H2,(H,23,24,25);(H,6,7)
InChIKeyWTDDLHFXTXHPEA-UHFFFAOYSA-N
XLogP4.44
TPSA123.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.52
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

N-[3-[(4-methoxyphenyl)methoxy]phenyl]-6-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-d]pyrimidin-4-amine
CID 89438798
3-[[6-[5-(piperidin-1-ylmethyl)thiophen-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol
CID 54675436
N-(3-ethenylphosphanyloxyphenyl)-6-[5-(piperidin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-amine
CID 89451865
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-d]pyrimidin-4-amine
CID 44571449
3-[[2-(4-methylpiperazin-1-yl)-[1,3]thiazolo[4,5-d]pyrimidin-7-yl]amino]phenol;2,2,2-trifluoroacetic acid
CID 89439081
3-[[6-[4-(piperidin-1-ylmethyl)thiophen-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol
CID 54675741
N-(1H-indol-5-yl)-6-[4-(piperazin-1-ylmethyl)phenyl]thieno[3,2-d]pyrimidin-4-amine
CID 141009758
2-[3-[4-(3-hydroxyanilino)thieno[3,2-d]pyrimidin-6-yl]phenyl]pyrrolidine-1-carbaldehyde
CID 89440737
3-[[6-[4-[(2-hydroxyethylamino)methyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol;hydrochloride
CID 54675330
1-[[4-(7-chloro-1-benzothiophen-2-yl)phenyl]methyl]piperazine;2,2,2-trifluoroacetic acid
CID 167801496
N-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-4-amine
CID 89449345
4-(3-hydroxyanilino)quinazoline-7-carboxylic acid;hydrochloride
CID 20982572

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[5-(piperazin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 3-[[6-[5-(piperazin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[6-[5-(piperazin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[6-[5-(piperazin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.Oc1cccc(Nc2ncnc3cc(-c4ccc(CN5CCNCC5)o4)sc23)c1.
What is the InChIKey of 3-[[6-[5-(piperazin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid?
The InChIKey is WTDDLHFXTXHPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O2S.C2HF3O2/c27-15-3-1-2-14(10-15)25-21-20-17(23-13-24-21)11-19(29-20)18-5-4-16(28-18)12-26-8-6-22-7-9-26;3-2(4,5)1(6)7/h1-5,10-11,13,22,27H,6-9,12H2,(H,23,24,25);(H,6,7).
What are the key properties of 3-[[6-[5-(piperazin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid?
3-[[6-[5-(piperazin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid has a molecular weight of 521.52 g/mol, XLogP of 4.44, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[5-(piperazin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 89438660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).