7-amino-6-(4-fluorophenyl)-2-piperidin-1-yl-[1,3]selenazolo[4,5-d]pyrimidine-5-thione

C16H16FN5SSe — CID 146037783

IUPAC7-amino-6-(4-fluorophenyl)-2-piperidin-1-yl-[1,3]selenazolo[4,5-d]pyrimidine-5-thione
SMILESNc1c2[se]c(N3CCCCC3)nc2nc(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C16H16FN5SSe/c17-10-4-6-11(7-5-10)22-13(18)12-14(19-15(22)23)20-16(24-12)21-8-2-1-3-9-21/h4-7H,1-3,8-9,18H2
InChIKeyMHJAYZGYTHCEHY-UHFFFAOYSA-N
MW408.36 g/mol
LogP2.92
Rot. Bonds2

About 7-amino-6-(4-fluorophenyl)-2-piperidin-1-yl-[1,3]selenazolo[4,5-d]pyrimidine-5-thione

7-amino-6-(4-fluorophenyl)-2-piperidin-1-yl-[1,3]selenazolo[4,5-d]pyrimidine-5-thione (PubChem CID 146037783) has the molecular formula C16H16FN5SSe and a molecular weight of 408.36 g/mol. Its IUPAC name is 7-amino-6-(4-fluorophenyl)-2-piperidin-1-yl-[1,3]selenazolo[4,5-d]pyrimidine-5-thione.

Molecular Properties

Compound Name7-amino-6-(4-fluorophenyl)-2-piperidin-1-yl-[1,3]selenazolo[4,5-d]pyrimidine-5-thione
PubChem CID146037783
Molecular FormulaC16H16FN5SSe
Molecular Weight408.36 g/mol
Exact Mass409.03
IUPAC Name7-amino-6-(4-fluorophenyl)-2-piperidin-1-yl-[1,3]selenazolo[4,5-d]pyrimidine-5-thione
SMILESNc1c2[se]c(N3CCCCC3)nc2nc(=S)n1-c1ccc(F)cc1
InChIInChI=1S/C16H16FN5SSe/c17-10-4-6-11(7-5-10)22-13(18)12-14(19-15(22)23)20-16(24-12)21-8-2-1-3-9-21/h4-7H,1-3,8-9,18H2
InChIKeyMHJAYZGYTHCEHY-UHFFFAOYSA-N
XLogP2.92
TPSA59.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.36
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-amino-6-(4-fluorophenyl)-2-piperidin-1-yl-[1,3]selenazolo[4,5-d]pyrimidine-5-thione?
The IUPAC name of 7-amino-6-(4-fluorophenyl)-2-piperidin-1-yl-[1,3]selenazolo[4,5-d]pyrimidine-5-thione (CID 146037783) is 7-amino-6-(4-fluorophenyl)-2-piperidin-1-yl-[1,3]selenazolo[4,5-d]pyrimidine-5-thione.
What is the SMILES notation for 7-amino-6-(4-fluorophenyl)-2-piperidin-1-yl-[1,3]selenazolo[4,5-d]pyrimidine-5-thione?
The canonical SMILES for 7-amino-6-(4-fluorophenyl)-2-piperidin-1-yl-[1,3]selenazolo[4,5-d]pyrimidine-5-thione is Nc1c2[se]c(N3CCCCC3)nc2nc(=S)n1-c1ccc(F)cc1.
What is the InChIKey of 7-amino-6-(4-fluorophenyl)-2-piperidin-1-yl-[1,3]selenazolo[4,5-d]pyrimidine-5-thione?
The InChIKey is MHJAYZGYTHCEHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FN5SSe/c17-10-4-6-11(7-5-10)22-13(18)12-14(19-15(22)23)20-16(24-12)21-8-2-1-3-9-21/h4-7H,1-3,8-9,18H2.
What are the key properties of 7-amino-6-(4-fluorophenyl)-2-piperidin-1-yl-[1,3]selenazolo[4,5-d]pyrimidine-5-thione?
7-amino-6-(4-fluorophenyl)-2-piperidin-1-yl-[1,3]selenazolo[4,5-d]pyrimidine-5-thione has a molecular weight of 408.36 g/mol, XLogP of 2.92, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-6-(4-fluorophenyl)-2-piperidin-1-yl-[1,3]selenazolo[4,5-d]pyrimidine-5-thione is sourced from PubChem (CID 146037783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).