1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone

C23H27N5O2S — CID 78898373

IUPAC1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
SMILESCOc1ccc(C2CCCN2C(=O)CN2CCN(c3ncnc4sccc34)CC2)cc1
InChIInChI=1S/C23H27N5O2S/c1-30-18-6-4-17(5-7-18)20-3-2-9-28(20)21(29)15-26-10-12-27(13-11-26)22-19-8-14-31-23(19)25-16-24-22/h4-8,14,16,20H,2-3,9-13,15H2,1H3
InChIKeyXIEPJIWOTFBYBJ-UHFFFAOYSA-N
MW437.57 g/mol
LogP3.19
Rot. Bonds5

About 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone

1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone (PubChem CID 78898373) has the molecular formula C23H27N5O2S and a molecular weight of 437.57 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
PubChem CID78898373
Molecular FormulaC23H27N5O2S
Molecular Weight437.57 g/mol
Exact Mass437.19
IUPAC Name1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
SMILESCOc1ccc(C2CCCN2C(=O)CN2CCN(c3ncnc4sccc34)CC2)cc1
InChIInChI=1S/C23H27N5O2S/c1-30-18-6-4-17(5-7-18)20-3-2-9-28(20)21(29)15-26-10-12-27(13-11-26)22-19-8-14-31-23(19)25-16-24-22/h4-8,14,16,20H,2-3,9-13,15H2,1H3
InChIKeyXIEPJIWOTFBYBJ-UHFFFAOYSA-N
XLogP3.19
TPSA61.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.57
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-(2-methylpiperidin-1-yl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 46571384
4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 26448675
N-(cyclopropylmethyl)-N-methyl-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide
CID 87015920
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-[2-(1,3-thiazol-2-yl)propan-2-ylamino]ethanone
CID 126789743
1-[2-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-2-thieno[2,3-d]pyrimidin-4-ylsulfanylethanone
CID 17445296
2-cyclopropyl-2-methoxy-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 136538650
N-[(3S,4R)-4-(4-methoxyphenyl)-1-thieno[2,3-d]pyrimidin-4-ylpyrrolidin-3-yl]acetamide
CID 70770243
4-[2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetyl]piperazin-2-one
CID 86923357
N-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)acetamide
CID 78848729
1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-methylpyrazol-1-yl)ethanone
CID 94589837
3-cyclopentyl-1-[(2S)-2-(4-methoxyphenyl)azepan-1-yl]propan-1-one
CID 95575791
2-(4-thieno[2,3-d]pyrimidin-4-yl-1,4-diazepan-1-yl)ethanol
CID 63309935

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone (CID 78898373) is 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone is COc1ccc(C2CCCN2C(=O)CN2CCN(c3ncnc4sccc34)CC2)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone?
The InChIKey is XIEPJIWOTFBYBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O2S/c1-30-18-6-4-17(5-7-18)20-3-2-9-28(20)21(29)15-26-10-12-27(13-11-26)22-19-8-14-31-23(19)25-16-24-22/h4-8,14,16,20H,2-3,9-13,15H2,1H3.
What are the key properties of 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone?
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone has a molecular weight of 437.57 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 78898373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).