4-[2-hydroxy-3-[[1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol

C21H26N4O3S — CID 24936488

IUPAC4-[2-hydroxy-3-[[1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol
SMILESCc1csc2ncnc(N3CCC(NCC(O)COc4ccc(O)cc4)CC3)c12
InChIInChI=1S/C21H26N4O3S/c1-14-12-29-21-19(14)20(23-13-24-21)25-8-6-15(7-9-25)22-10-17(27)11-28-18-4-2-16(26)3-5-18/h2-5,12-13,15,17,22,26-27H,6-11H2,1H3
InChIKeyUUQDFZFJDFMLHW-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.70
Rot. Bonds7

About 4-[2-hydroxy-3-[[1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol

4-[2-hydroxy-3-[[1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol (PubChem CID 24936488) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[[1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol.

Molecular Properties

Compound Name4-[2-hydroxy-3-[[1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol
PubChem CID24936488
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name4-[2-hydroxy-3-[[1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol
SMILESCc1csc2ncnc(N3CCC(NCC(O)COc4ccc(O)cc4)CC3)c12
InChIInChI=1S/C21H26N4O3S/c1-14-12-29-21-19(14)20(23-13-24-21)25-8-6-15(7-9-25)22-10-17(27)11-28-18-4-2-16(26)3-5-18/h2-5,12-13,15,17,22,26-27H,6-11H2,1H3
InChIKeyUUQDFZFJDFMLHW-UHFFFAOYSA-N
XLogP2.70
TPSA90.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-[[1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol?
The IUPAC name of 4-[2-hydroxy-3-[[1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol (CID 24936488) is 4-[2-hydroxy-3-[[1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol.
What is the SMILES notation for 4-[2-hydroxy-3-[[1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol?
The canonical SMILES for 4-[2-hydroxy-3-[[1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol is Cc1csc2ncnc(N3CCC(NCC(O)COc4ccc(O)cc4)CC3)c12.
What is the InChIKey of 4-[2-hydroxy-3-[[1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol?
The InChIKey is UUQDFZFJDFMLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-14-12-29-21-19(14)20(23-13-24-21)25-8-6-15(7-9-25)22-10-17(27)11-28-18-4-2-16(26)3-5-18/h2-5,12-13,15,17,22,26-27H,6-11H2,1H3.
What are the key properties of 4-[2-hydroxy-3-[[1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol?
4-[2-hydroxy-3-[[1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol has a molecular weight of 414.53 g/mol, XLogP of 2.70, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-[[1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol is sourced from PubChem (CID 24936488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).