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

C22H28N4O4S — CID 24936627

IUPAC2-(hydroxymethyl)-4-[2-hydroxy-3-[[1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol
SMILESCc1csc2ncnc(N3CCC(NCC(O)COc4ccc(O)c(CO)c4)CC3)c12
InChIInChI=1S/C22H28N4O4S/c1-14-12-31-22-20(14)21(24-13-25-22)26-6-4-16(5-7-26)23-9-17(28)11-30-18-2-3-19(29)15(8-18)10-27/h2-3,8,12-13,16-17,23,27-29H,4-7,9-11H2,1H3
InChIKeyJOMRBIAUJPLIIS-UHFFFAOYSA-N
MW444.56 g/mol
LogP2.20
Rot. Bonds8

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

2-(hydroxymethyl)-4-[2-hydroxy-3-[[1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol (PubChem CID 24936627) has the molecular formula C22H28N4O4S and a molecular weight of 444.56 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-[2-hydroxy-3-[[1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-[2-hydroxy-3-[[1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol
PubChem CID24936627
Molecular FormulaC22H28N4O4S
Molecular Weight444.56 g/mol
Exact Mass444.18
IUPAC Name2-(hydroxymethyl)-4-[2-hydroxy-3-[[1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol
SMILESCc1csc2ncnc(N3CCC(NCC(O)COc4ccc(O)c(CO)c4)CC3)c12
InChIInChI=1S/C22H28N4O4S/c1-14-12-31-22-20(14)21(24-13-25-22)26-6-4-16(5-7-26)23-9-17(28)11-30-18-2-3-19(29)15(8-18)10-27/h2-3,8,12-13,16-17,23,27-29H,4-7,9-11H2,1H3
InChIKeyJOMRBIAUJPLIIS-UHFFFAOYSA-N
XLogP2.20
TPSA110.97 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(hydroxymethyl)-4-[2-hydroxy-3-[[1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol?
The IUPAC name of 2-(hydroxymethyl)-4-[2-hydroxy-3-[[1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol (CID 24936627) is 2-(hydroxymethyl)-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 2-(hydroxymethyl)-4-[2-hydroxy-3-[[1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol?
The canonical SMILES for 2-(hydroxymethyl)-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)c(CO)c4)CC3)c12.
What is the InChIKey of 2-(hydroxymethyl)-4-[2-hydroxy-3-[[1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol?
The InChIKey is JOMRBIAUJPLIIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O4S/c1-14-12-31-22-20(14)21(24-13-25-22)26-6-4-16(5-7-26)23-9-17(28)11-30-18-2-3-19(29)15(8-18)10-27/h2-3,8,12-13,16-17,23,27-29H,4-7,9-11H2,1H3.
What are the key properties of 2-(hydroxymethyl)-4-[2-hydroxy-3-[[1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol?
2-(hydroxymethyl)-4-[2-hydroxy-3-[[1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol has a molecular weight of 444.56 g/mol, XLogP of 2.20, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(hydroxymethyl)-4-[2-hydroxy-3-[[1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol is sourced from PubChem (CID 24936627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).