2-[(3-methoxyphenyl)methoxy]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one

C21H24N4O3S — CID 112824029

IUPAC2-[(3-methoxyphenyl)methoxy]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one
SMILESCOc1cccc(COC(C)C(=O)N2CCN(c3ncnc4sccc34)CC2)c1
InChIInChI=1S/C21H24N4O3S/c1-15(28-13-16-4-3-5-17(12-16)27-2)21(26)25-9-7-24(8-10-25)19-18-6-11-29-20(18)23-14-22-19/h3-6,11-12,14-15H,7-10,13H2,1-2H3
InChIKeyXZRQNXGOZJOXCI-UHFFFAOYSA-N
MW412.52 g/mol
LogP2.95
Rot. Bonds6

About 2-[(3-methoxyphenyl)methoxy]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one

2-[(3-methoxyphenyl)methoxy]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one (PubChem CID 112824029) has the molecular formula C21H24N4O3S and a molecular weight of 412.52 g/mol. Its IUPAC name is 2-[(3-methoxyphenyl)methoxy]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-[(3-methoxyphenyl)methoxy]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one
PubChem CID112824029
Molecular FormulaC21H24N4O3S
Molecular Weight412.52 g/mol
Exact Mass412.16
IUPAC Name2-[(3-methoxyphenyl)methoxy]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one
SMILESCOc1cccc(COC(C)C(=O)N2CCN(c3ncnc4sccc34)CC2)c1
InChIInChI=1S/C21H24N4O3S/c1-15(28-13-16-4-3-5-17(12-16)27-2)21(26)25-9-7-24(8-10-25)19-18-6-11-29-20(18)23-14-22-19/h3-6,11-12,14-15H,7-10,13H2,1-2H3
InChIKeyXZRQNXGOZJOXCI-UHFFFAOYSA-N
XLogP2.95
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.52
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(2R)-2-amino-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119842603
1-(4-aminopiperidin-1-yl)-2-[(3-methoxyphenyl)methoxy]propan-1-one;hydrochloride
CID 119374710
2-cyclopropyl-2-methoxy-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 136538650
2-amino-3-phenyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119842585
2-(4-methoxyphenyl)sulfanyl-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 112814543
bis(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 174973437
1-[(2R)-2-[(3-methoxyphenyl)methoxy]propanoyl]piperidine-4-carboxamide
CID 39717828
2-[(3-methoxyphenyl)methoxy]-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]propan-1-one
CID 55973986
2-[4-[(2S)-2-[(3-methoxyphenyl)methoxy]propanoyl]-1,4-diazepan-1-yl]acetamide
CID 95584798
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-[(3-methoxyphenyl)methoxy]propan-1-one;hydrochloride
CID 119623387
(4-bromo-3,5-dimethoxyphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112813421
4-[4-[(4-methoxyphenyl)methyl]piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 26448675

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methoxyphenyl)methoxy]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one?
The IUPAC name of 2-[(3-methoxyphenyl)methoxy]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one (CID 112824029) is 2-[(3-methoxyphenyl)methoxy]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 2-[(3-methoxyphenyl)methoxy]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 2-[(3-methoxyphenyl)methoxy]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one is COc1cccc(COC(C)C(=O)N2CCN(c3ncnc4sccc34)CC2)c1.
What is the InChIKey of 2-[(3-methoxyphenyl)methoxy]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one?
The InChIKey is XZRQNXGOZJOXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3S/c1-15(28-13-16-4-3-5-17(12-16)27-2)21(26)25-9-7-24(8-10-25)19-18-6-11-29-20(18)23-14-22-19/h3-6,11-12,14-15H,7-10,13H2,1-2H3.
What are the key properties of 2-[(3-methoxyphenyl)methoxy]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one?
2-[(3-methoxyphenyl)methoxy]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one has a molecular weight of 412.52 g/mol, XLogP of 2.95, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methoxyphenyl)methoxy]-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 112824029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).