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

C27H30N4O4S — CID 24936626

IUPAC2-(hydroxymethyl)-4-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol
SMILESOCc1cc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)ccc1O
InChIInChI=1S/C27H30N4O4S/c32-14-19-12-22(6-7-24(19)34)35-15-21(33)13-28-20-8-10-31(11-9-20)26-25-23(18-4-2-1-3-5-18)16-36-27(25)30-17-29-26/h1-7,12,16-17,20-21,28,32-34H,8-11,13-15H2
InChIKeyKYYMUHCVQBBYFP-UHFFFAOYSA-N
MW506.63 g/mol
LogP3.55
Rot. Bonds9

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

2-(hydroxymethyl)-4-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol (PubChem CID 24936626) has the molecular formula C27H30N4O4S and a molecular weight of 506.63 g/mol. Its IUPAC name is 2-(hydroxymethyl)-4-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol.

Molecular Properties

Compound Name2-(hydroxymethyl)-4-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol
PubChem CID24936626
Molecular FormulaC27H30N4O4S
Molecular Weight506.63 g/mol
Exact Mass506.20
IUPAC Name2-(hydroxymethyl)-4-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol
SMILESOCc1cc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)ccc1O
InChIInChI=1S/C27H30N4O4S/c32-14-19-12-22(6-7-24(19)34)35-15-21(33)13-28-20-8-10-31(11-9-20)26-25-23(18-4-2-1-3-5-18)16-36-27(25)30-17-29-26/h1-7,12,16-17,20-21,28,32-34H,8-11,13-15H2
InChIKeyKYYMUHCVQBBYFP-UHFFFAOYSA-N
XLogP3.55
TPSA110.97 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.63
LogP ≤ 53.55
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-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol?
The IUPAC name of 2-(hydroxymethyl)-4-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol (CID 24936626) is 2-(hydroxymethyl)-4-[2-hydroxy-3-[[1-(5-phenylthieno[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-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol?
The canonical SMILES for 2-(hydroxymethyl)-4-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol is OCc1cc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)ccc1O.
What is the InChIKey of 2-(hydroxymethyl)-4-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol?
The InChIKey is KYYMUHCVQBBYFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N4O4S/c32-14-19-12-22(6-7-24(19)34)35-15-21(33)13-28-20-8-10-31(11-9-20)26-25-23(18-4-2-1-3-5-18)16-36-27(25)30-17-29-26/h1-7,12,16-17,20-21,28,32-34H,8-11,13-15H2.
What are the key properties of 2-(hydroxymethyl)-4-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol?
2-(hydroxymethyl)-4-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol has a molecular weight of 506.63 g/mol, XLogP of 3.55, 9 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-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol is sourced from PubChem (CID 24936626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).