8-fluoro-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine

C15H16FN5S — CID 24826265

IUPAC8-fluoro-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine
SMILESCN1CCN(c2nc(N)nc3c2sc2ccc(F)cc23)CC1
InChIInChI=1S/C15H16FN5S/c1-20-4-6-21(7-5-20)14-13-12(18-15(17)19-14)10-8-9(16)2-3-11(10)22-13/h2-3,8H,4-7H2,1H3,(H2,17,18,19)
InChIKeyYNLUJFKLIGHDDX-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.32
Rot. Bonds1

About 8-fluoro-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine

8-fluoro-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine (PubChem CID 24826265) has the molecular formula C15H16FN5S and a molecular weight of 317.39 g/mol. Its IUPAC name is 8-fluoro-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name8-fluoro-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine
PubChem CID24826265
Molecular FormulaC15H16FN5S
Molecular Weight317.39 g/mol
Exact Mass317.11
IUPAC Name8-fluoro-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine
SMILESCN1CCN(c2nc(N)nc3c2sc2ccc(F)cc23)CC1
InChIInChI=1S/C15H16FN5S/c1-20-4-6-21(7-5-20)14-13-12(18-15(17)19-14)10-8-9(16)2-3-11(10)22-13/h2-3,8H,4-7H2,1H3,(H2,17,18,19)
InChIKeyYNLUJFKLIGHDDX-UHFFFAOYSA-N
XLogP2.32
TPSA58.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-fluoro-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
The IUPAC name of 8-fluoro-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine (CID 24826265) is 8-fluoro-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 8-fluoro-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 8-fluoro-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine is CN1CCN(c2nc(N)nc3c2sc2ccc(F)cc23)CC1.
What is the InChIKey of 8-fluoro-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
The InChIKey is YNLUJFKLIGHDDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN5S/c1-20-4-6-21(7-5-20)14-13-12(18-15(17)19-14)10-8-9(16)2-3-11(10)22-13/h2-3,8H,4-7H2,1H3,(H2,17,18,19).
What are the key properties of 8-fluoro-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine?
8-fluoro-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine has a molecular weight of 317.39 g/mol, XLogP of 2.32, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-fluoro-4-(4-methylpiperazin-1-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 24826265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).