[7-(6-bromothieno[3,2-d]pyrimidin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanamine;2,2,2-trifluoroacetic acid

C14H13BrF3N7O2S — CID 166328377

IUPAC[7-(6-bromothieno[3,2-d]pyrimidin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanamine;2,2,2-trifluoroacetic acid
SMILESNCc1nnc2n1CCN(c1ncnc3cc(Br)sc13)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C12H12BrN7S.C2HF3O2/c13-8-3-7-11(21-8)12(16-6-15-7)19-1-2-20-9(4-14)17-18-10(20)5-19;3-2(4,5)1(6)7/h3,6H,1-2,4-5,14H2;(H,6,7)
InChIKeyCBCMXXQEPXZCKY-UHFFFAOYSA-N
MW480.27 g/mol
LogP2.16
Rot. Bonds2

About [7-(6-bromothieno[3,2-d]pyrimidin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanamine;2,2,2-trifluoroacetic acid

[7-(6-bromothieno[3,2-d]pyrimidin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 166328377) has the molecular formula C14H13BrF3N7O2S and a molecular weight of 480.27 g/mol. Its IUPAC name is [7-(6-bromothieno[3,2-d]pyrimidin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[7-(6-bromothieno[3,2-d]pyrimidin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanamine;2,2,2-trifluoroacetic acid
PubChem CID166328377
Molecular FormulaC14H13BrF3N7O2S
Molecular Weight480.27 g/mol
Exact Mass479.00
IUPAC Name[7-(6-bromothieno[3,2-d]pyrimidin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanamine;2,2,2-trifluoroacetic acid
SMILESNCc1nnc2n1CCN(c1ncnc3cc(Br)sc13)C2.O=C(O)C(F)(F)F
InChIInChI=1S/C12H12BrN7S.C2HF3O2/c13-8-3-7-11(21-8)12(16-6-15-7)19-1-2-20-9(4-14)17-18-10(20)5-19;3-2(4,5)1(6)7/h3,6H,1-2,4-5,14H2;(H,6,7)
InChIKeyCBCMXXQEPXZCKY-UHFFFAOYSA-N
XLogP2.16
TPSA123.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.27
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [7-(6-bromothieno[3,2-d]pyrimidin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanamine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [7-(6-bromothieno[3,2-d]pyrimidin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanamine;2,2,2-trifluoroacetic acid?
The IUPAC name of [7-(6-bromothieno[3,2-d]pyrimidin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanamine;2,2,2-trifluoroacetic acid (CID 166328377) is [7-(6-bromothieno[3,2-d]pyrimidin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [7-(6-bromothieno[3,2-d]pyrimidin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for [7-(6-bromothieno[3,2-d]pyrimidin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanamine;2,2,2-trifluoroacetic acid is NCc1nnc2n1CCN(c1ncnc3cc(Br)sc13)C2.O=C(O)C(F)(F)F.
What is the InChIKey of [7-(6-bromothieno[3,2-d]pyrimidin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanamine;2,2,2-trifluoroacetic acid?
The InChIKey is CBCMXXQEPXZCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN7S.C2HF3O2/c13-8-3-7-11(21-8)12(16-6-15-7)19-1-2-20-9(4-14)17-18-10(20)5-19;3-2(4,5)1(6)7/h3,6H,1-2,4-5,14H2;(H,6,7).
What are the key properties of [7-(6-bromothieno[3,2-d]pyrimidin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanamine;2,2,2-trifluoroacetic acid?
[7-(6-bromothieno[3,2-d]pyrimidin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 480.27 g/mol, XLogP of 2.16, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(6-bromothieno[3,2-d]pyrimidin-4-yl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-3-yl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166328377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).