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

C17H27Cl2N5OS — CID 119884627

IUPAC7-amino-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)heptan-1-one;dihydrochloride
SMILESCl.Cl.NCCCCCCC(=O)N1CCN(c2ncnc3ccsc23)CC1
InChIInChI=1S/C17H25N5OS.2ClH/c18-7-4-2-1-3-5-15(23)21-8-10-22(11-9-21)17-16-14(6-12-24-16)19-13-20-17;;/h6,12-13H,1-5,7-11,18H2;2*1H
InChIKeyOSZLHKKCINQPRW-UHFFFAOYSA-N
MW420.41 g/mol
LogP3.09
Rot. Bonds7

About 7-amino-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)heptan-1-one;dihydrochloride

7-amino-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)heptan-1-one;dihydrochloride (PubChem CID 119884627) has the molecular formula C17H27Cl2N5OS and a molecular weight of 420.41 g/mol. Its IUPAC name is 7-amino-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)heptan-1-one;dihydrochloride.

Molecular Properties

Compound Name7-amino-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)heptan-1-one;dihydrochloride
PubChem CID119884627
Molecular FormulaC17H27Cl2N5OS
Molecular Weight420.41 g/mol
Exact Mass419.13
IUPAC Name7-amino-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)heptan-1-one;dihydrochloride
SMILESCl.Cl.NCCCCCCC(=O)N1CCN(c2ncnc3ccsc23)CC1
InChIInChI=1S/C17H25N5OS.2ClH/c18-7-4-2-1-3-5-15(23)21-8-10-22(11-9-21)17-16-14(6-12-24-16)19-13-20-17;;/h6,12-13H,1-5,7-11,18H2;2*1H
InChIKeyOSZLHKKCINQPRW-UHFFFAOYSA-N
XLogP3.09
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one
CID 110873227
4-amino-3-methoxy-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one;dihydrochloride
CID 120596839
2-(4-aminopiperidin-1-yl)-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 75496003
2-ethyl-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one
CID 110873231
5-[2-oxo-2-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethyl]-1H-pyridin-2-one
CID 166244280
2-(2-methoxyethylamino)-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)ethanone
CID 119884684
1-adamantyl-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 51301531
(3-amino-2-bicyclo[2.2.1]heptanyl)-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)methanone;dihydrochloride
CID 119884643
6-chloro-3-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)pyridazine-4-carboxamide
CID 133340858
7-amino-1-(4-phenylpiperazin-1-yl)heptan-1-one;dihydrochloride
CID 119826823
N-methyl-2-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)acetamide
CID 47130003
3-piperidin-3-yl-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)butan-1-one;dihydrochloride
CID 119884655

Frequently Asked Questions

What is the IUPAC name of 7-amino-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)heptan-1-one;dihydrochloride?
The IUPAC name of 7-amino-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)heptan-1-one;dihydrochloride (CID 119884627) is 7-amino-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)heptan-1-one;dihydrochloride.
What is the SMILES notation for 7-amino-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)heptan-1-one;dihydrochloride?
The canonical SMILES for 7-amino-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)heptan-1-one;dihydrochloride is Cl.Cl.NCCCCCCC(=O)N1CCN(c2ncnc3ccsc23)CC1.
What is the InChIKey of 7-amino-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)heptan-1-one;dihydrochloride?
The InChIKey is OSZLHKKCINQPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5OS.2ClH/c18-7-4-2-1-3-5-15(23)21-8-10-22(11-9-21)17-16-14(6-12-24-16)19-13-20-17;;/h6,12-13H,1-5,7-11,18H2;2*1H.
What are the key properties of 7-amino-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)heptan-1-one;dihydrochloride?
7-amino-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)heptan-1-one;dihydrochloride has a molecular weight of 420.41 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-1-(4-thieno[3,2-d]pyrimidin-4-ylpiperazin-1-yl)heptan-1-one;dihydrochloride is sourced from PubChem (CID 119884627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).