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

C29H33N5O3S — CID 175021428

IUPAC2-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
SMILESCOCC(Nc1ncnc2cc(-c3ccc(CN4CCN(C(=O)C(C)O)CC4)cc3)sc12)c1ccccc1
InChIInChI=1S/C29H33N5O3S/c1-20(35)29(36)34-14-12-33(13-15-34)17-21-8-10-23(11-9-21)26-16-24-27(38-26)28(31-19-30-24)32-25(18-37-2)22-6-4-3-5-7-22/h3-11,16,19-20,25,35H,12-15,17-18H2,1-2H3,(H,30,31,32)
InChIKeyONGRTFABZZXAGY-UHFFFAOYSA-N
MW531.68 g/mol
LogP4.18
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]propan-1-one

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 (PubChem CID 175021428) has the molecular formula C29H33N5O3S and a molecular weight of 531.68 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]propan-1-one.

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]propan-1-one
PubChem CID175021428
Molecular FormulaC29H33N5O3S
Molecular Weight531.68 g/mol
Exact Mass531.23
IUPAC Name2-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
SMILESCOCC(Nc1ncnc2cc(-c3ccc(CN4CCN(C(=O)C(C)O)CC4)cc3)sc12)c1ccccc1
InChIInChI=1S/C29H33N5O3S/c1-20(35)29(36)34-14-12-33(13-15-34)17-21-8-10-23(11-9-21)26-16-24-27(38-26)28(31-19-30-24)32-25(18-37-2)22-6-4-3-5-7-22/h3-11,16,19-20,25,35H,12-15,17-18H2,1-2H3,(H,30,31,32)
InChIKeyONGRTFABZZXAGY-UHFFFAOYSA-N
XLogP4.18
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.68
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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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]ethanone
CID 175024473
6-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]thieno[3,2-d]pyrimidin-4-amine
CID 118969812
[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
[(2S)-2-[[6-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]thieno[3,2-d]pyrimidin-4-yl]amino]-2-phenylethyl] acetate
CID 118970049
8-[[4-[4-[[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]amino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]-8-azabicyclo[3.2.1]octan-3-ol
CID 118969763
6-(4-chlorophenyl)-N-[(1S)-2-[(R)-methylsulfinyl]-1-phenylethyl]thieno[3,2-d]pyrimidin-4-amine
CID 97001140
6-phenyl-N-(1-phenylethyl)thieno[3,2-d]pyrimidin-4-amine
CID 18382769
(2S)-2-[[6-(6-fluoro-3-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 148887710
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
1-(4-benzyl-1,4-diazepan-1-yl)-3-methoxy-2-methylpropan-1-one
CID 136523621
1-(4-benzylpiperazin-1-yl)-2-phenylpropan-1-one
CID 71304914

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]propan-1-one?
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]propan-1-one (CID 175021428) is 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.
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]propan-1-one?
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]propan-1-one is COCC(Nc1ncnc2cc(-c3ccc(CN4CCN(C(=O)C(C)O)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]propan-1-one?
The InChIKey is ONGRTFABZZXAGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N5O3S/c1-20(35)29(36)34-14-12-33(13-15-34)17-21-8-10-23(11-9-21)26-16-24-27(38-26)28(31-19-30-24)32-25(18-37-2)22-6-4-3-5-7-22/h3-11,16,19-20,25,35H,12-15,17-18H2,1-2H3,(H,30,31,32).
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]propan-1-one?
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 has a molecular weight of 531.68 g/mol, XLogP of 4.18, 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]propan-1-one is sourced from PubChem (CID 175021428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).