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

C28H32N4O3S — CID 24936885

IUPAC2-ethyl-4-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol
SMILESCCc1cc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)ccc1O
InChIInChI=1S/C28H32N4O3S/c1-2-19-14-23(8-9-25(19)34)35-16-22(33)15-29-21-10-12-32(13-11-21)27-26-24(20-6-4-3-5-7-20)17-36-28(26)31-18-30-27/h3-9,14,17-18,21-22,29,33-34H,2,10-13,15-16H2,1H3
InChIKeyHNMSNLOAZLYBDB-UHFFFAOYSA-N
MW504.66 g/mol
LogP4.62
Rot. Bonds9

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

2-ethyl-4-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol (PubChem CID 24936885) has the molecular formula C28H32N4O3S and a molecular weight of 504.66 g/mol. Its IUPAC name is 2-ethyl-4-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol.

Molecular Properties

Compound Name2-ethyl-4-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol
PubChem CID24936885
Molecular FormulaC28H32N4O3S
Molecular Weight504.66 g/mol
Exact Mass504.22
IUPAC Name2-ethyl-4-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol
SMILESCCc1cc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)ccc1O
InChIInChI=1S/C28H32N4O3S/c1-2-19-14-23(8-9-25(19)34)35-16-22(33)15-29-21-10-12-32(13-11-21)27-26-24(20-6-4-3-5-7-20)17-36-28(26)31-18-30-27/h3-9,14,17-18,21-22,29,33-34H,2,10-13,15-16H2,1H3
InChIKeyHNMSNLOAZLYBDB-UHFFFAOYSA-N
XLogP4.62
TPSA90.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 4-hydroxy-2-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate
CID 24937270
1-(2,3-difluoro-4-methoxyphenoxy)-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propan-2-ol
CID 69045288
[3-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]-4-methoxycarbonylphenyl] 4-hydroxy-2-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate
CID 91194487
ethyl 2-hydroxy-5-[2-hydroxy-3-[[1-(5-thiophen-2-ylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]benzoate
CID 24936762
4-(4-methylpiperidin-1-yl)-5-phenylthieno[2,3-d]pyrimidine
CID 675438
4-[3-[[1-[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]-methylamino]-2-hydroxypropoxy]phenol
CID 24936624
4-(azepan-1-yl)-5-phenylthieno[2,3-d]pyrimidine
CID 758218
1-[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]-N-(thiophen-2-ylmethyl)methanamine
CID 127024573
2-[[1-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidin-4-yl]amino]cyclohexan-1-ol
CID 24885451
ethyl 1-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxylate
CID 9280165
1-[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]piperidine-4-carboxamide
CID 2457611
[4-amino-1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanol
CID 71931211

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-4-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol?
The IUPAC name of 2-ethyl-4-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol (CID 24936885) is 2-ethyl-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-ethyl-4-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol?
The canonical SMILES for 2-ethyl-4-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol is CCc1cc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)ccc1O.
What is the InChIKey of 2-ethyl-4-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol?
The InChIKey is HNMSNLOAZLYBDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O3S/c1-2-19-14-23(8-9-25(19)34)35-16-22(33)15-29-21-10-12-32(13-11-21)27-26-24(20-6-4-3-5-7-20)17-36-28(26)31-18-30-27/h3-9,14,17-18,21-22,29,33-34H,2,10-13,15-16H2,1H3.
What are the key properties of 2-ethyl-4-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol?
2-ethyl-4-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol has a molecular weight of 504.66 g/mol, XLogP of 4.62, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]phenol is sourced from PubChem (CID 24936885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).