6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-methyl-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione

C21H17ClFN5O3S — CID 171903442

IUPAC6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-methyl-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cc(C2=CC3C(S2)C(=O)N(c2cncc4cnn(C)c24)C(=O)N3C)c(Cl)cc1F
InChIInChI=1S/C21H17ClFN5O3S/c1-26-14-6-17(11-4-16(31-3)13(23)5-12(11)22)32-19(14)20(29)28(21(26)30)15-9-24-7-10-8-25-27(2)18(10)15/h4-9,14,19H,1-3H3
InChIKeyZHOVKGJGQXSBKV-UHFFFAOYSA-N
MW473.92 g/mol
LogP3.69
Rot. Bonds3

About 6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-methyl-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione

6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-methyl-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171903442) has the molecular formula C21H17ClFN5O3S and a molecular weight of 473.92 g/mol. Its IUPAC name is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-methyl-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-methyl-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171903442
Molecular FormulaC21H17ClFN5O3S
Molecular Weight473.92 g/mol
Exact Mass473.07
IUPAC Name6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-methyl-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cc(C2=CC3C(S2)C(=O)N(c2cncc4cnn(C)c24)C(=O)N3C)c(Cl)cc1F
InChIInChI=1S/C21H17ClFN5O3S/c1-26-14-6-17(11-4-16(31-3)13(23)5-12(11)22)32-19(14)20(29)28(21(26)30)15-9-24-7-10-8-25-27(2)18(10)15/h4-9,14,19H,1-3H3
InChIKeyZHOVKGJGQXSBKV-UHFFFAOYSA-N
XLogP3.69
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.92
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-methyl-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-1-(2,2,2-trifluoroethyl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione
CID 171903556
4-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]butanenitrile
CID 171903206
2-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-cyclopropylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]acetonitrile
CID 171903236
3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1,3-dimethylpyrazolo[4,3-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 171903504
3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-ethyl-2-methylimidazo[4,5-c]pyridin-7-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 171903482
3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(3-methyl-2H-pyrazolo[3,4-c]pyridin-4-yl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 171903312
3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(5-cyclopropyl-3-pyridinyl)-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 171903466
7-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-2,4-dioxo-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidin-3-yl]thieno[3,2-c]pyridine-2-carbonitrile
CID 171903527
6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 170773078
3-[6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[5-(3-hydroxy-3-methylbut-1-ynyl)-3-pyridinyl]-2,4-dioxo-4a,7a-dihydrothieno[3,2-d]pyrimidin-1-yl]propanenitrile
CID 171903540
6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-(2-methylcyclopropyl)-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)thieno[3,2-d]pyrimidine-2,4-dione
CID 170772997
6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-[2-(2-hydroxypropan-2-yl)-3-methylthieno[2,3-c]pyridin-4-yl]-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 171903219

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-methyl-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-methyl-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione (CID 171903442) is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-methyl-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-methyl-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-methyl-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione is COc1cc(C2=CC3C(S2)C(=O)N(c2cncc4cnn(C)c24)C(=O)N3C)c(Cl)cc1F.
What is the InChIKey of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-methyl-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is ZHOVKGJGQXSBKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O3S/c1-26-14-6-17(11-4-16(31-3)13(23)5-12(11)22)32-19(14)20(29)28(21(26)30)15-9-24-7-10-8-25-27(2)18(10)15/h4-9,14,19H,1-3H3.
What are the key properties of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-methyl-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-methyl-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 473.92 g/mol, XLogP of 3.69, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-1-methyl-3-(1-methylpyrazolo[4,3-c]pyridin-7-yl)-4a,7a-dihydrothieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171903442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).