3-[[6-[4-(piperidin-1-ylmethyl)thiophen-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol

C22H22N4OS2 — CID 54675741

IUPAC3-[[6-[4-(piperidin-1-ylmethyl)thiophen-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol
SMILESOc1cccc(Nc2ncnc3cc(-c4cc(CN5CCCCC5)cs4)sc23)c1
InChIInChI=1S/C22H22N4OS2/c27-17-6-4-5-16(10-17)25-22-21-18(23-14-24-22)11-20(29-21)19-9-15(13-28-19)12-26-7-2-1-3-8-26/h4-6,9-11,13-14,27H,1-3,7-8,12H2,(H,23,24,25)
InChIKeyQPEAFBODINQVNU-UHFFFAOYSA-N
MW422.58 g/mol
LogP5.85
Rot. Bonds5

About 3-[[6-[4-(piperidin-1-ylmethyl)thiophen-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol

3-[[6-[4-(piperidin-1-ylmethyl)thiophen-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol (PubChem CID 54675741) has the molecular formula C22H22N4OS2 and a molecular weight of 422.58 g/mol. Its IUPAC name is 3-[[6-[4-(piperidin-1-ylmethyl)thiophen-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound Name3-[[6-[4-(piperidin-1-ylmethyl)thiophen-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol
PubChem CID54675741
Molecular FormulaC22H22N4OS2
Molecular Weight422.58 g/mol
Exact Mass422.12
IUPAC Name3-[[6-[4-(piperidin-1-ylmethyl)thiophen-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol
SMILESOc1cccc(Nc2ncnc3cc(-c4cc(CN5CCCCC5)cs4)sc23)c1
InChIInChI=1S/C22H22N4OS2/c27-17-6-4-5-16(10-17)25-22-21-18(23-14-24-22)11-20(29-21)19-9-15(13-28-19)12-26-7-2-1-3-8-26/h4-6,9-11,13-14,27H,1-3,7-8,12H2,(H,23,24,25)
InChIKeyQPEAFBODINQVNU-UHFFFAOYSA-N
XLogP5.85
TPSA61.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.58
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[[6-[5-(piperidin-1-ylmethyl)thiophen-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol
CID 54675436
3-[[5-[4-(pyrrolidin-1-ylmethyl)phenyl]-1H-thieno[3,2-c]pyrazol-3-yl]amino]phenol
CID 89489581
3-[[6-[4-[(2-hydroxyethylamino)methyl]phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol;hydrochloride
CID 54675330
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
2-[[6-[4-(2-pyrrolidin-1-ylethyl)phenyl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol
CID 89438672
N-(3-ethenylphosphanyloxyphenyl)-6-[4-(pyrrolidin-1-ylmethyl)furan-2-yl]thieno[3,2-d]pyrimidin-4-amine
CID 89451926
2-[3-[4-(3-hydroxyanilino)thieno[3,2-d]pyrimidin-6-yl]phenyl]pyrrolidine-1-carbaldehyde
CID 89440737
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-[4-(morpholin-4-ylmethyl)phenyl]thieno[3,2-d]pyrimidin-4-amine
CID 127034784
N-[3-[(4-methoxyphenyl)methoxy]phenyl]-6-[4-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-d]pyrimidin-4-amine
CID 89438578
N-(1H-indol-5-yl)-6-[4-(piperazin-1-ylmethyl)phenyl]thieno[3,2-d]pyrimidin-4-amine
CID 141009758
N-[3-[tert-butyl(dimethyl)silyl]oxyphenyl]-6-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]thieno[3,2-d]pyrimidin-4-amine
CID 89449345

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[4-(piperidin-1-ylmethyl)thiophen-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol?
The IUPAC name of 3-[[6-[4-(piperidin-1-ylmethyl)thiophen-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol (CID 54675741) is 3-[[6-[4-(piperidin-1-ylmethyl)thiophen-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol.
What is the SMILES notation for 3-[[6-[4-(piperidin-1-ylmethyl)thiophen-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol?
The canonical SMILES for 3-[[6-[4-(piperidin-1-ylmethyl)thiophen-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol is Oc1cccc(Nc2ncnc3cc(-c4cc(CN5CCCCC5)cs4)sc23)c1.
What is the InChIKey of 3-[[6-[4-(piperidin-1-ylmethyl)thiophen-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol?
The InChIKey is QPEAFBODINQVNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS2/c27-17-6-4-5-16(10-17)25-22-21-18(23-14-24-22)11-20(29-21)19-9-15(13-28-19)12-26-7-2-1-3-8-26/h4-6,9-11,13-14,27H,1-3,7-8,12H2,(H,23,24,25).
What are the key properties of 3-[[6-[4-(piperidin-1-ylmethyl)thiophen-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol?
3-[[6-[4-(piperidin-1-ylmethyl)thiophen-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol has a molecular weight of 422.58 g/mol, XLogP of 5.85, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-[4-(piperidin-1-ylmethyl)thiophen-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 54675741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).