3-[[6-[5-(piperidin-1-ylmethyl)thiophen-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol

C22H22N4OS2 — CID 54675436

IUPAC3-[[6-[5-(piperidin-1-ylmethyl)thiophen-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol
SMILESOc1cccc(Nc2ncnc3cc(-c4ccc(CN5CCCCC5)s4)sc23)c1
InChIInChI=1S/C22H22N4OS2/c27-16-6-4-5-15(11-16)25-22-21-18(23-14-24-22)12-20(29-21)19-8-7-17(28-19)13-26-9-2-1-3-10-26/h4-8,11-12,14,27H,1-3,9-10,13H2,(H,23,24,25)
InChIKeyUWZVBMHIJJOMQY-UHFFFAOYSA-N
MW422.58 g/mol
LogP5.85
Rot. Bonds5

About 3-[[6-[5-(piperidin-1-ylmethyl)thiophen-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol

3-[[6-[5-(piperidin-1-ylmethyl)thiophen-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol (PubChem CID 54675436) has the molecular formula C22H22N4OS2 and a molecular weight of 422.58 g/mol. Its IUPAC name is 3-[[6-[5-(piperidin-1-ylmethyl)thiophen-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound Name3-[[6-[5-(piperidin-1-ylmethyl)thiophen-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol
PubChem CID54675436
Molecular FormulaC22H22N4OS2
Molecular Weight422.58 g/mol
Exact Mass422.12
IUPAC Name3-[[6-[5-(piperidin-1-ylmethyl)thiophen-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol
SMILESOc1cccc(Nc2ncnc3cc(-c4ccc(CN5CCCCC5)s4)sc23)c1
InChIInChI=1S/C22H22N4OS2/c27-16-6-4-5-15(11-16)25-22-21-18(23-14-24-22)12-20(29-21)19-8-7-17(28-19)13-26-9-2-1-3-10-26/h4-8,11-12,14,27H,1-3,9-10,13H2,(H,23,24,25)
InChIKeyUWZVBMHIJJOMQY-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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Frequently Asked Questions

What is the IUPAC name of 3-[[6-[5-(piperidin-1-ylmethyl)thiophen-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol?
The IUPAC name of 3-[[6-[5-(piperidin-1-ylmethyl)thiophen-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol (CID 54675436) is 3-[[6-[5-(piperidin-1-ylmethyl)thiophen-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol.
What is the SMILES notation for 3-[[6-[5-(piperidin-1-ylmethyl)thiophen-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol?
The canonical SMILES for 3-[[6-[5-(piperidin-1-ylmethyl)thiophen-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol is Oc1cccc(Nc2ncnc3cc(-c4ccc(CN5CCCCC5)s4)sc23)c1.
What is the InChIKey of 3-[[6-[5-(piperidin-1-ylmethyl)thiophen-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol?
The InChIKey is UWZVBMHIJJOMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4OS2/c27-16-6-4-5-15(11-16)25-22-21-18(23-14-24-22)12-20(29-21)19-8-7-17(28-19)13-26-9-2-1-3-10-26/h4-8,11-12,14,27H,1-3,9-10,13H2,(H,23,24,25).
What are the key properties of 3-[[6-[5-(piperidin-1-ylmethyl)thiophen-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol?
3-[[6-[5-(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-[5-(piperidin-1-ylmethyl)thiophen-2-yl]thieno[3,2-d]pyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 54675436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).