8-bromo-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;hydrochloride

C15H15BrClN5S — CID 67431484

IUPAC8-bromo-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;hydrochloride
SMILESCl.Nc1nc(N2C[C@@H]3C[C@H]2CN3)c2sc3ccc(Br)cc3c2n1
InChIInChI=1S/C15H14BrN5S.ClH/c16-7-1-2-11-10(3-7)12-13(22-11)14(20-15(17)19-12)21-6-8-4-9(21)5-18-8;/h1-3,8-9,18H,4-6H2,(H2,17,19,20);1H/t8-,9-;/m0./s1
InChIKeyVFSUHPFFRDMXFX-OZZZDHQUSA-N
MW412.74 g/mol
LogP3.16
Rot. Bonds1

About 8-bromo-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;hydrochloride

8-bromo-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;hydrochloride (PubChem CID 67431484) has the molecular formula C15H15BrClN5S and a molecular weight of 412.74 g/mol. Its IUPAC name is 8-bromo-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;hydrochloride.

Molecular Properties

Compound Name8-bromo-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;hydrochloride
PubChem CID67431484
Molecular FormulaC15H15BrClN5S
Molecular Weight412.74 g/mol
Exact Mass410.99
IUPAC Name8-bromo-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;hydrochloride
SMILESCl.Nc1nc(N2C[C@@H]3C[C@H]2CN3)c2sc3ccc(Br)cc3c2n1
InChIInChI=1S/C15H14BrN5S.ClH/c16-7-1-2-11-10(3-7)12-13(22-11)14(20-15(17)19-12)21-6-8-4-9(21)5-18-8;/h1-3,8-9,18H,4-6H2,(H2,17,19,20);1H/t8-,9-;/m0./s1
InChIKeyVFSUHPFFRDMXFX-OZZZDHQUSA-N
XLogP3.16
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.74
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-bromo-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;hydrochloride?
The IUPAC name of 8-bromo-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;hydrochloride (CID 67431484) is 8-bromo-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;hydrochloride.
What is the SMILES notation for 8-bromo-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;hydrochloride?
The canonical SMILES for 8-bromo-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;hydrochloride is Cl.Nc1nc(N2C[C@@H]3C[C@H]2CN3)c2sc3ccc(Br)cc3c2n1.
What is the InChIKey of 8-bromo-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;hydrochloride?
The InChIKey is VFSUHPFFRDMXFX-OZZZDHQUSA-N. The full InChI is InChI=1S/C15H14BrN5S.ClH/c16-7-1-2-11-10(3-7)12-13(22-11)14(20-15(17)19-12)21-6-8-4-9(21)5-18-8;/h1-3,8-9,18H,4-6H2,(H2,17,19,20);1H/t8-,9-;/m0./s1.
What are the key properties of 8-bromo-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;hydrochloride?
8-bromo-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;hydrochloride has a molecular weight of 412.74 g/mol, XLogP of 3.16, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[1]benzothiolo[3,2-d]pyrimidin-2-amine;hydrochloride is sourced from PubChem (CID 67431484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).