4-fluoro-2-[3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile

C20H13FN6O2S — CID 171903244

IUPAC4-fluoro-2-[3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile
SMILESCn1ncc2cncc(N3C(=O)NC4C=C(c5cc(F)ccc5C#N)SC4C3=O)c21
InChIInChI=1S/C20H13FN6O2S/c1-26-17-11(8-24-26)7-23-9-15(17)27-19(28)18-14(25-20(27)29)5-16(30-18)13-4-12(21)3-2-10(13)6-22/h2-5,7-9,14,18H,1H3,(H,25,29)
InChIKeyFZEIHFREYQIMFK-UHFFFAOYSA-N
MW420.43 g/mol
LogP2.56
Rot. Bonds2

About 4-fluoro-2-[3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile

4-fluoro-2-[3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile (PubChem CID 171903244) has the molecular formula C20H13FN6O2S and a molecular weight of 420.43 g/mol. Its IUPAC name is 4-fluoro-2-[3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile.

Molecular Properties

Compound Name4-fluoro-2-[3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile
PubChem CID171903244
Molecular FormulaC20H13FN6O2S
Molecular Weight420.43 g/mol
Exact Mass420.08
IUPAC Name4-fluoro-2-[3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile
SMILESCn1ncc2cncc(N3C(=O)NC4C=C(c5cc(F)ccc5C#N)SC4C3=O)c21
InChIInChI=1S/C20H13FN6O2S/c1-26-17-11(8-24-26)7-23-9-15(17)27-19(28)18-14(25-20(27)29)5-16(30-18)13-4-12(21)3-2-10(13)6-22/h2-5,7-9,14,18H,1H3,(H,25,29)
InChIKeyFZEIHFREYQIMFK-UHFFFAOYSA-N
XLogP2.56
TPSA103.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.43
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-fluoro-2-[3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-2-[3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile?
The IUPAC name of 4-fluoro-2-[3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile (CID 171903244) is 4-fluoro-2-[3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile.
What is the SMILES notation for 4-fluoro-2-[3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile?
The canonical SMILES for 4-fluoro-2-[3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile is Cn1ncc2cncc(N3C(=O)NC4C=C(c5cc(F)ccc5C#N)SC4C3=O)c21.
What is the InChIKey of 4-fluoro-2-[3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile?
The InChIKey is FZEIHFREYQIMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13FN6O2S/c1-26-17-11(8-24-26)7-23-9-15(17)27-19(28)18-14(25-20(27)29)5-16(30-18)13-4-12(21)3-2-10(13)6-22/h2-5,7-9,14,18H,1H3,(H,25,29).
What are the key properties of 4-fluoro-2-[3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile?
4-fluoro-2-[3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile has a molecular weight of 420.43 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-2-[3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-6-yl]benzonitrile is sourced from PubChem (CID 171903244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).