3-[[4-fluoro-3-(6-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)phenyl]-nitrosomethyl]-1H-pyrazin-2-one

C21H17FN6O3S — CID 135268752

IUPAC3-[[4-fluoro-3-(6-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)phenyl]-nitrosomethyl]-1H-pyrazin-2-one
SMILESO=NC(c1ccc(F)c(-c2ncnc3cc(N4CCOCC4)sc23)c1)c1ncc[nH]c1=O
InChIInChI=1S/C21H17FN6O3S/c22-14-2-1-12(17(27-30)19-21(29)24-4-3-23-19)9-13(14)18-20-15(25-11-26-18)10-16(32-20)28-5-7-31-8-6-28/h1-4,9-11,17H,5-8H2,(H,24,29)
InChIKeyQRTVXLGIRYLXCZ-UHFFFAOYSA-N
MW452.47 g/mol
LogP3.27
Rot. Bonds5

About 3-[[4-fluoro-3-(6-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)phenyl]-nitrosomethyl]-1H-pyrazin-2-one

3-[[4-fluoro-3-(6-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)phenyl]-nitrosomethyl]-1H-pyrazin-2-one (PubChem CID 135268752) has the molecular formula C21H17FN6O3S and a molecular weight of 452.47 g/mol. Its IUPAC name is 3-[[4-fluoro-3-(6-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)phenyl]-nitrosomethyl]-1H-pyrazin-2-one.

Molecular Properties

Compound Name3-[[4-fluoro-3-(6-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)phenyl]-nitrosomethyl]-1H-pyrazin-2-one
PubChem CID135268752
Molecular FormulaC21H17FN6O3S
Molecular Weight452.47 g/mol
Exact Mass452.11
IUPAC Name3-[[4-fluoro-3-(6-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)phenyl]-nitrosomethyl]-1H-pyrazin-2-one
SMILESO=NC(c1ccc(F)c(-c2ncnc3cc(N4CCOCC4)sc23)c1)c1ncc[nH]c1=O
InChIInChI=1S/C21H17FN6O3S/c22-14-2-1-12(17(27-30)19-21(29)24-4-3-23-19)9-13(14)18-20-15(25-11-26-18)10-16(32-20)28-5-7-31-8-6-28/h1-4,9-11,17H,5-8H2,(H,24,29)
InChIKeyQRTVXLGIRYLXCZ-UHFFFAOYSA-N
XLogP3.27
TPSA113.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-fluoro-3-(6-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)phenyl]-nitrosomethyl]-1H-pyrazin-2-one?
The IUPAC name of 3-[[4-fluoro-3-(6-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)phenyl]-nitrosomethyl]-1H-pyrazin-2-one (CID 135268752) is 3-[[4-fluoro-3-(6-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)phenyl]-nitrosomethyl]-1H-pyrazin-2-one.
What is the SMILES notation for 3-[[4-fluoro-3-(6-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)phenyl]-nitrosomethyl]-1H-pyrazin-2-one?
The canonical SMILES for 3-[[4-fluoro-3-(6-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)phenyl]-nitrosomethyl]-1H-pyrazin-2-one is O=NC(c1ccc(F)c(-c2ncnc3cc(N4CCOCC4)sc23)c1)c1ncc[nH]c1=O.
What is the InChIKey of 3-[[4-fluoro-3-(6-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)phenyl]-nitrosomethyl]-1H-pyrazin-2-one?
The InChIKey is QRTVXLGIRYLXCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17FN6O3S/c22-14-2-1-12(17(27-30)19-21(29)24-4-3-23-19)9-13(14)18-20-15(25-11-26-18)10-16(32-20)28-5-7-31-8-6-28/h1-4,9-11,17H,5-8H2,(H,24,29).
What are the key properties of 3-[[4-fluoro-3-(6-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)phenyl]-nitrosomethyl]-1H-pyrazin-2-one?
3-[[4-fluoro-3-(6-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)phenyl]-nitrosomethyl]-1H-pyrazin-2-one has a molecular weight of 452.47 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-fluoro-3-(6-morpholin-4-ylthieno[3,2-d]pyrimidin-4-yl)phenyl]-nitrosomethyl]-1H-pyrazin-2-one is sourced from PubChem (CID 135268752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).