5-fluoro-4-methoxy-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

C21H15FN6O3S — CID 171903295

IUPAC5-fluoro-4-methoxy-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
SMILESCOc1cc(C2=CC3NC(=O)N(c4cncc5cnn(C)c45)C(=O)C3S2)c(C#N)cc1F
InChIInChI=1S/C21H15FN6O3S/c1-27-18-11(8-25-27)7-24-9-15(18)28-20(29)19-14(26-21(28)30)5-17(32-19)12-4-16(31-2)13(22)3-10(12)6-23/h3-5,7-9,14,19H,1-2H3,(H,26,30)
InChIKeyCTVCJFHRZOVWAN-UHFFFAOYSA-N
MW450.46 g/mol
LogP2.57
Rot. Bonds3

About 5-fluoro-4-methoxy-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

5-fluoro-4-methoxy-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 171903295) has the molecular formula C21H15FN6O3S and a molecular weight of 450.46 g/mol. Its IUPAC name is 5-fluoro-4-methoxy-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 Name5-fluoro-4-methoxy-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 CID171903295
Molecular FormulaC21H15FN6O3S
Molecular Weight450.46 g/mol
Exact Mass450.09
IUPAC Name5-fluoro-4-methoxy-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
SMILESCOc1cc(C2=CC3NC(=O)N(c4cncc5cnn(C)c45)C(=O)C3S2)c(C#N)cc1F
InChIInChI=1S/C21H15FN6O3S/c1-27-18-11(8-25-27)7-24-9-15(18)28-20(29)19-14(26-21(28)30)5-17(32-19)12-4-16(31-2)13(22)3-10(12)6-23/h3-5,7-9,14,19H,1-2H3,(H,26,30)
InChIKeyCTVCJFHRZOVWAN-UHFFFAOYSA-N
XLogP2.57
TPSA113.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.46
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-fluoro-4-methoxy-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 5-fluoro-4-methoxy-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 5-fluoro-4-methoxy-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 171903295) is 5-fluoro-4-methoxy-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 5-fluoro-4-methoxy-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 5-fluoro-4-methoxy-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 COc1cc(C2=CC3NC(=O)N(c4cncc5cnn(C)c45)C(=O)C3S2)c(C#N)cc1F.
What is the InChIKey of 5-fluoro-4-methoxy-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 CTVCJFHRZOVWAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN6O3S/c1-27-18-11(8-25-27)7-24-9-15(18)28-20(29)19-14(26-21(28)30)5-17(32-19)12-4-16(31-2)13(22)3-10(12)6-23/h3-5,7-9,14,19H,1-2H3,(H,26,30).
What are the key properties of 5-fluoro-4-methoxy-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?
5-fluoro-4-methoxy-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 450.46 g/mol, XLogP of 2.57, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-4-methoxy-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 171903295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).