2-hydroxy-1-[4-[[4-(1H-inden-4-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone

C28H33N5O2S — CID 161086164

IUPAC2-hydroxy-1-[4-[[4-(1H-inden-4-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone
SMILESCc1sc2c(-c3cccc4c3C=CC4)nc(N3CCCCC3)nc2c1CN1CCN(C(=O)CO)CC1
InChIInChI=1S/C28H33N5O2S/c1-19-23(17-31-13-15-32(16-14-31)24(35)18-34)26-27(36-19)25(22-10-6-8-20-7-5-9-21(20)22)29-28(30-26)33-11-3-2-4-12-33/h5-6,8-10,34H,2-4,7,11-18H2,1H3
InChIKeyMXXLUNHHJOTZTC-UHFFFAOYSA-N
MW503.67 g/mol
LogP3.86
Rot. Bonds5

About 2-hydroxy-1-[4-[[4-(1H-inden-4-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone

2-hydroxy-1-[4-[[4-(1H-inden-4-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone (PubChem CID 161086164) has the molecular formula C28H33N5O2S and a molecular weight of 503.67 g/mol. Its IUPAC name is 2-hydroxy-1-[4-[[4-(1H-inden-4-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-hydroxy-1-[4-[[4-(1H-inden-4-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone
PubChem CID161086164
Molecular FormulaC28H33N5O2S
Molecular Weight503.67 g/mol
Exact Mass503.24
IUPAC Name2-hydroxy-1-[4-[[4-(1H-inden-4-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone
SMILESCc1sc2c(-c3cccc4c3C=CC4)nc(N3CCCCC3)nc2c1CN1CCN(C(=O)CO)CC1
InChIInChI=1S/C28H33N5O2S/c1-19-23(17-31-13-15-32(16-14-31)24(35)18-34)26-27(36-19)25(22-10-6-8-20-7-5-9-21(20)22)29-28(30-26)33-11-3-2-4-12-33/h5-6,8-10,34H,2-4,7,11-18H2,1H3
InChIKeyMXXLUNHHJOTZTC-UHFFFAOYSA-N
XLogP3.86
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.67
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-hydroxy-1-[4-[[4-(1H-inden-4-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-[1-[[4-(2,3-dihydro-1H-inden-4-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol;2-hydroxy-1-[4-[[4-(1H-inden-4-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone;2-[4-[[4-(1H-inden-4-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanol;2-[1-[[4-(2-methyl-1H-inden-4-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperidin-4-yl]propan-2-ol
CID 161086162
7-bromo-4-(1H-indol-4-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidine
CID 130368044
4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-yl-7-(piperidin-1-ylmethyl)thieno[3,2-d]pyrimidine
CID 158058814
4-[6-methoxy-5-(methylsulfonylmethyl)-3-pyridinyl]-6-methyl-2-piperidin-1-yl-7-[(4-propan-2-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidine
CID 158058816
2-(4H-indeno[1,2-d][1,3]thiazol-2-yl)-1-piperidin-1-ylethanone
CID 18940973
(2R)-1-[4-[[4-(2-aminopyrimidin-5-yl)-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one
CID 118346946
methyl 2-(4-methyl-6-phenyl-2-piperidin-1-ylpyrimidin-5-yl)acetate
CID 66956368
(2S)-2-hydroxy-1-[4-[[4-(1H-indazol-4-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]propan-1-one
CID 71811704
1-[4-(4,5-dihydrobenzo[e][1,3]benzothiazol-2-ylmethyl)piperazin-1-yl]ethanone
CID 75369185
1-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]-2-(5-methylpyrazol-1-yl)ethanone
CID 19527458
1-[4-[(2,6-difluorophenyl)methyl]piperazin-1-yl]ethanone
CID 756967
(4-chloro-1,3-dimethylpyrazol-5-yl)-[4-[(2,6-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19478940

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-1-[4-[[4-(1H-inden-4-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-hydroxy-1-[4-[[4-(1H-inden-4-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone (CID 161086164) is 2-hydroxy-1-[4-[[4-(1H-inden-4-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-hydroxy-1-[4-[[4-(1H-inden-4-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-hydroxy-1-[4-[[4-(1H-inden-4-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone is Cc1sc2c(-c3cccc4c3C=CC4)nc(N3CCCCC3)nc2c1CN1CCN(C(=O)CO)CC1.
What is the InChIKey of 2-hydroxy-1-[4-[[4-(1H-inden-4-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone?
The InChIKey is MXXLUNHHJOTZTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N5O2S/c1-19-23(17-31-13-15-32(16-14-31)24(35)18-34)26-27(36-19)25(22-10-6-8-20-7-5-9-21(20)22)29-28(30-26)33-11-3-2-4-12-33/h5-6,8-10,34H,2-4,7,11-18H2,1H3.
What are the key properties of 2-hydroxy-1-[4-[[4-(1H-inden-4-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone?
2-hydroxy-1-[4-[[4-(1H-inden-4-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone has a molecular weight of 503.67 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-1-[4-[[4-(1H-inden-4-yl)-6-methyl-2-piperidin-1-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 161086164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).