2-hydroxy-1-[4-[[4-[4-[(2-methoxy-1-phenylethyl)amino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethanone

C28H31N5O3S — CID 175024473

IUPAC2-hydroxy-1-[4-[[4-[4-[(2-methoxy-1-phenylethyl)amino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethanone
SMILESCOCC(Nc1ncnc2cc(-c3ccc(CN4CCN(C(=O)CO)CC4)cc3)sc12)c1ccccc1
InChIInChI=1S/C28H31N5O3S/c1-36-18-24(21-5-3-2-4-6-21)31-28-27-23(29-19-30-28)15-25(37-27)22-9-7-20(8-10-22)16-32-11-13-33(14-12-32)26(35)17-34/h2-10,15,19,24,34H,11-14,16-18H2,1H3,(H,29,30,31)
InChIKeyPQCDMCQYBYQNPB-UHFFFAOYSA-N
MW517.66 g/mol
LogP3.79
Rot. Bonds9

About 2-hydroxy-1-[4-[[4-[4-[(2-methoxy-1-phenylethyl)amino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethanone

2-hydroxy-1-[4-[[4-[4-[(2-methoxy-1-phenylethyl)amino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethanone (PubChem CID 175024473) has the molecular formula C28H31N5O3S and a molecular weight of 517.66 g/mol. Its IUPAC name is 2-hydroxy-1-[4-[[4-[4-[(2-methoxy-1-phenylethyl)amino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[4-[[4-[4-[(2-methoxy-1-phenylethyl)amino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethanone
PubChem CID175024473
Molecular FormulaC28H31N5O3S
Molecular Weight517.66 g/mol
Exact Mass517.21
IUPAC Name2-hydroxy-1-[4-[[4-[4-[(2-methoxy-1-phenylethyl)amino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethanone
SMILESCOCC(Nc1ncnc2cc(-c3ccc(CN4CCN(C(=O)CO)CC4)cc3)sc12)c1ccccc1
InChIInChI=1S/C28H31N5O3S/c1-36-18-24(21-5-3-2-4-6-21)31-28-27-23(29-19-30-28)15-25(37-27)22-9-7-20(8-10-22)16-32-11-13-33(14-12-32)26(35)17-34/h2-10,15,19,24,34H,11-14,16-18H2,1H3,(H,29,30,31)
InChIKeyPQCDMCQYBYQNPB-UHFFFAOYSA-N
XLogP3.79
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.66
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

2-hydroxy-1-[4-[[4-[4-[(2-methoxy-1-phenylethyl)amino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]propan-1-one
CID 175021428
[4-[[4-[4-[(2-hydroxy-1-phenylethyl)amino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone
CID 78110912
6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]thieno[3,2-d]pyrimidin-4-amine
CID 118969812
[(2S)-2-[[6-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]thieno[3,2-d]pyrimidin-4-yl]amino]-2-phenylethyl] acetate
CID 118970049
6-(4-chlorophenyl)-N-[(1S)-2-[(R)-methylsulfinyl]-1-phenylethyl]thieno[3,2-d]pyrimidin-4-amine
CID 97001140
(2S)-2-[[6-(6-fluoro-3-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 148887710
6-phenyl-N-(1-phenylethyl)thieno[3,2-d]pyrimidin-4-amine
CID 18382769
N-[2-[[5-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-2-pyridinyl]amino]ethyl]cyclopropanecarboxamide
CID 147348332
4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-6-phenylthieno[3,2-d]pyrimidine
CID 44523935
6-(4-chlorophenyl)-N-[1-(4-methylpiperazin-1-yl)propan-2-yl]thieno[3,2-d]pyrimidin-4-amine
CID 133293089
2-(benzhydrylamino)-1-(4-benzylpiperazin-1-yl)ethanone
CID 55345495
6-phenyl-N-(2-pyrrolidin-1-ylethyl)thieno[3,2-d]pyrimidin-4-amine
CID 25165203

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-[[4-[4-[(2-methoxy-1-phenylethyl)amino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-hydroxy-1-[4-[[4-[4-[(2-methoxy-1-phenylethyl)amino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethanone (CID 175024473) is 2-hydroxy-1-[4-[[4-[4-[(2-methoxy-1-phenylethyl)amino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[4-[[4-[4-[(2-methoxy-1-phenylethyl)amino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-hydroxy-1-[4-[[4-[4-[(2-methoxy-1-phenylethyl)amino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethanone is COCC(Nc1ncnc2cc(-c3ccc(CN4CCN(C(=O)CO)CC4)cc3)sc12)c1ccccc1.
What is the InChIKey of 2-hydroxy-1-[4-[[4-[4-[(2-methoxy-1-phenylethyl)amino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethanone?
The InChIKey is PQCDMCQYBYQNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N5O3S/c1-36-18-24(21-5-3-2-4-6-21)31-28-27-23(29-19-30-28)15-25(37-27)22-9-7-20(8-10-22)16-32-11-13-33(14-12-32)26(35)17-34/h2-10,15,19,24,34H,11-14,16-18H2,1H3,(H,29,30,31).
What are the key properties of 2-hydroxy-1-[4-[[4-[4-[(2-methoxy-1-phenylethyl)amino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethanone?
2-hydroxy-1-[4-[[4-[4-[(2-methoxy-1-phenylethyl)amino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethanone has a molecular weight of 517.66 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[4-[[4-[4-[(2-methoxy-1-phenylethyl)amino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 175024473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).