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

C28H32N4O4S — CID 24937389

IUPAC4-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]-2-(methoxymethyl)phenol
SMILESCOCc1cc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)ccc1O
InChIInChI=1S/C28H32N4O4S/c1-35-15-20-13-23(7-8-25(20)34)36-16-22(33)14-29-21-9-11-32(12-10-21)27-26-24(19-5-3-2-4-6-19)17-37-28(26)31-18-30-27/h2-8,13,17-18,21-22,29,33-34H,9-12,14-16H2,1H3
InChIKeyHPTKHKFFMSMJTM-UHFFFAOYSA-N
MW520.66 g/mol
LogP4.21
Rot. Bonds10

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

4-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]-2-(methoxymethyl)phenol (PubChem CID 24937389) has the molecular formula C28H32N4O4S and a molecular weight of 520.66 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]-2-(methoxymethyl)phenol.

Molecular Properties

Compound Name4-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]-2-(methoxymethyl)phenol
PubChem CID24937389
Molecular FormulaC28H32N4O4S
Molecular Weight520.66 g/mol
Exact Mass520.21
IUPAC Name4-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]-2-(methoxymethyl)phenol
SMILESCOCc1cc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)ccc1O
InChIInChI=1S/C28H32N4O4S/c1-35-15-20-13-23(7-8-25(20)34)36-16-22(33)14-29-21-9-11-32(12-10-21)27-26-24(19-5-3-2-4-6-19)17-37-28(26)31-18-30-27/h2-8,13,17-18,21-22,29,33-34H,9-12,14-16H2,1H3
InChIKeyHPTKHKFFMSMJTM-UHFFFAOYSA-N
XLogP4.21
TPSA99.97 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.66
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

4-(2-Hydroxy-3-(1-(5-(thiophen-2-yl)thieno[2,3-d]pyrimidin-4-yl)piperidin-4-ylamino)propoxy)phenol
CID 24936492
4-(2-Hydroxy-3-(1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-ylamino)propoxy)-2-(hydroxymethyl)phenol
CID 24936626
3-(2-Hydroxy-3-(1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-ylamino)propoxy)phenol
CID 24936881
4-(2-Hydroxy-3-(1-(5-(thiophen-2-yl)thieno[2,3-d]pyrimidin-4-yl)piperidin-4-ylamino)propoxy)-2-(hydroxymethyl)phenol
CID 24936882
2-Ethyl-4-(2-hydroxy-3-(1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-ylamino)propoxy)phenol
CID 24936885
(2S)-2-[[6-(2-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 78319175
(2S)-2-[[6-(2,6-dimethoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 127026080
3-{[5-(4-Methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino}propan-1-ol
CID 1948833
1-(4-Methoxyphenoxy)-3-(1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-ylamino)propan-2-ol
CID 2796082
1-Phenoxy-3-(1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-ylamino)propan-2-ol
CID 24885648
1-(4-Fluorophenoxy)-3-(1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-ylamino)propan-2-ol
CID 24886595
4-(2-Hydroxy-3-(1-(5-methylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-ylamino)propoxy)phenol
CID 24936488

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]-2-(methoxymethyl)phenol?
The IUPAC name of 4-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]-2-(methoxymethyl)phenol (CID 24937389) is 4-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]-2-(methoxymethyl)phenol.
What is the SMILES notation for 4-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]-2-(methoxymethyl)phenol?
The canonical SMILES for 4-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]-2-(methoxymethyl)phenol is COCc1cc(OCC(O)CNC2CCN(c3ncnc4scc(-c5ccccc5)c34)CC2)ccc1O.
What is the InChIKey of 4-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]-2-(methoxymethyl)phenol?
The InChIKey is HPTKHKFFMSMJTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4O4S/c1-35-15-20-13-23(7-8-25(20)34)36-16-22(33)14-29-21-9-11-32(12-10-21)27-26-24(19-5-3-2-4-6-19)17-37-28(26)31-18-30-27/h2-8,13,17-18,21-22,29,33-34H,9-12,14-16H2,1H3.
What are the key properties of 4-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]-2-(methoxymethyl)phenol?
4-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]-2-(methoxymethyl)phenol has a molecular weight of 520.66 g/mol, XLogP of 4.21, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-[[1-(5-phenylthieno[2,3-d]pyrimidin-4-yl)piperidin-4-yl]amino]propoxy]-2-(methoxymethyl)phenol is sourced from PubChem (CID 24937389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).