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

C30H34N6O3S — CID 78110912

IUPAC[4-[[4-[4-[(2-hydroxy-1-phenylethyl)amino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone
SMILESO=C(N1CCOCC1)N1CCN(Cc2ccc(-c3cc4ncnc(NC(CO)c5ccccc5)c4s3)cc2)CC1
InChIInChI=1S/C30H34N6O3S/c37-20-26(23-4-2-1-3-5-23)33-29-28-25(31-21-32-29)18-27(40-28)24-8-6-22(7-9-24)19-34-10-12-35(13-11-34)30(38)36-14-16-39-17-15-36/h1-9,18,21,26,37H,10-17,19-20H2,(H,31,32,33)
InChIKeyARSSDYKUXAKVLI-UHFFFAOYSA-N
MW558.71 g/mol
LogP4.07
Rot. Bonds7

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

[4-[[4-[4-[(2-hydroxy-1-phenylethyl)amino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone (PubChem CID 78110912) has the molecular formula C30H34N6O3S and a molecular weight of 558.71 g/mol. Its IUPAC name is [4-[[4-[4-[(2-hydroxy-1-phenylethyl)amino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[4-[[4-[4-[(2-hydroxy-1-phenylethyl)amino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone
PubChem CID78110912
Molecular FormulaC30H34N6O3S
Molecular Weight558.71 g/mol
Exact Mass558.24
IUPAC Name[4-[[4-[4-[(2-hydroxy-1-phenylethyl)amino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone
SMILESO=C(N1CCOCC1)N1CCN(Cc2ccc(-c3cc4ncnc(NC(CO)c5ccccc5)c4s3)cc2)CC1
InChIInChI=1S/C30H34N6O3S/c37-20-26(23-4-2-1-3-5-23)33-29-28-25(31-21-32-29)18-27(40-28)24-8-6-22(7-9-24)19-34-10-12-35(13-11-34)30(38)36-14-16-39-17-15-36/h1-9,18,21,26,37H,10-17,19-20H2,(H,31,32,33)
InChIKeyARSSDYKUXAKVLI-UHFFFAOYSA-N
XLogP4.07
TPSA94.06 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.71
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [4-[[4-[4-[(2-hydroxy-1-phenylethyl)amino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone 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
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
(2S)-2-[[6-(6-fluoro-3-pyridinyl)thieno[3,2-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 148887710
[(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-[(4-ethylpiperazin-1-yl)methyl]phenyl]-N-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]thieno[3,2-d]pyrimidin-4-amine
CID 118969812
N-[2-[[5-[4-[[(1S)-2-hydroxy-1-phenylethyl]amino]thieno[3,2-d]pyrimidin-6-yl]-2-pyridinyl]amino]ethyl]cyclopropanecarboxamide
CID 147348332
(2S)-2-[[6-[6-[2-(methylamino)ethylamino]-3-pyridinyl]thieno[3,2-d]pyrimidin-4-yl]amino]-2-phenylethanol
CID 153028508
6-(4-chlorophenyl)-N-[(1S)-2-[(R)-methylsulfinyl]-1-phenylethyl]thieno[3,2-d]pyrimidin-4-amine
CID 97001140
2-[4-(morpholin-4-ylmethyl)phenyl]thieno[3,2-b]pyridin-7-amine
CID 163435159
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[4-(morpholin-4-ylmethyl)phenyl]thieno[3,2-d]pyrimidin-4-amine
CID 127034784
6-phenyl-N-(1-phenylethyl)thieno[3,2-d]pyrimidin-4-amine
CID 18382769
4-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-6-phenylthieno[3,2-d]pyrimidine
CID 44523935

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[4-[(2-hydroxy-1-phenylethyl)amino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone?
The IUPAC name of [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) is [4-[[4-[4-[(2-hydroxy-1-phenylethyl)amino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [4-[[4-[4-[(2-hydroxy-1-phenylethyl)amino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [4-[[4-[4-[(2-hydroxy-1-phenylethyl)amino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone is O=C(N1CCOCC1)N1CCN(Cc2ccc(-c3cc4ncnc(NC(CO)c5ccccc5)c4s3)cc2)CC1.
What is the InChIKey of [4-[[4-[4-[(2-hydroxy-1-phenylethyl)amino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone?
The InChIKey is ARSSDYKUXAKVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O3S/c37-20-26(23-4-2-1-3-5-23)33-29-28-25(31-21-32-29)18-27(40-28)24-8-6-22(7-9-24)19-34-10-12-35(13-11-34)30(38)36-14-16-39-17-15-36/h1-9,18,21,26,37H,10-17,19-20H2,(H,31,32,33).
What are the key properties of [4-[[4-[4-[(2-hydroxy-1-phenylethyl)amino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone?
[4-[[4-[4-[(2-hydroxy-1-phenylethyl)amino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone has a molecular weight of 558.71 g/mol, XLogP of 4.07, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[4-[(2-hydroxy-1-phenylethyl)amino]thieno[3,2-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 78110912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).