4-amino-3-methoxy-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one;dihydrochloride

C15H23Cl2N5O2S — CID 120596839

IUPAC4-amino-3-methoxy-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one;dihydrochloride
SMILESCOC(CN)CC(=O)N1CCN(c2ncnc3ccsc23)CC1.Cl.Cl
InChIInChI=1S/C15H21N5O2S.2ClH/c1-22-11(9-16)8-13(21)19-3-5-20(6-4-19)15-14-12(2-7-23-14)17-10-18-15;;/h2,7,10-11H,3-6,8-9,16H2,1H3;2*1H
InChIKeyNEQIHJIFXCEENW-UHFFFAOYSA-N
MW408.36 g/mol
LogP1.55
Rot. Bonds5

About 4-amino-3-methoxy-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one;dihydrochloride

4-amino-3-methoxy-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one;dihydrochloride (PubChem CID 120596839) has the molecular formula C15H23Cl2N5O2S and a molecular weight of 408.36 g/mol. Its IUPAC name is 4-amino-3-methoxy-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one;dihydrochloride.

Molecular Properties

Compound Name4-amino-3-methoxy-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one;dihydrochloride
PubChem CID120596839
Molecular FormulaC15H23Cl2N5O2S
Molecular Weight408.36 g/mol
Exact Mass407.09
IUPAC Name4-amino-3-methoxy-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one;dihydrochloride
SMILESCOC(CN)CC(=O)N1CCN(c2ncnc3ccsc23)CC1.Cl.Cl
InChIInChI=1S/C15H21N5O2S.2ClH/c1-22-11(9-16)8-13(21)19-3-5-20(6-4-19)15-14-12(2-7-23-14)17-10-18-15;;/h2,7,10-11H,3-6,8-9,16H2,1H3;2*1H
InChIKeyNEQIHJIFXCEENW-UHFFFAOYSA-N
XLogP1.55
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-amino-3-methoxy-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one;dihydrochloride?
The IUPAC name of 4-amino-3-methoxy-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one;dihydrochloride (CID 120596839) is 4-amino-3-methoxy-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one;dihydrochloride.
What is the SMILES notation for 4-amino-3-methoxy-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one;dihydrochloride?
The canonical SMILES for 4-amino-3-methoxy-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one;dihydrochloride is COC(CN)CC(=O)N1CCN(c2ncnc3ccsc23)CC1.Cl.Cl.
What is the InChIKey of 4-amino-3-methoxy-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one;dihydrochloride?
The InChIKey is NEQIHJIFXCEENW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O2S.2ClH/c1-22-11(9-16)8-13(21)19-3-5-20(6-4-19)15-14-12(2-7-23-14)17-10-18-15;;/h2,7,10-11H,3-6,8-9,16H2,1H3;2*1H.
What are the key properties of 4-amino-3-methoxy-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one;dihydrochloride?
4-amino-3-methoxy-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one;dihydrochloride has a molecular weight of 408.36 g/mol, XLogP of 1.55, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-methoxy-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one;dihydrochloride is sourced from PubChem (CID 120596839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).