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

C20H15ClFN5O3S — CID 171903078

IUPAC6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[3,4-c]pyridin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cc(C2=CC3NC(=O)N(c4cncc5c4cnn5C)C(=O)C3S2)c(Cl)cc1F
InChIInChI=1S/C20H15ClFN5O3S/c1-26-14-7-23-8-15(10(14)6-24-26)27-19(28)18-13(25-20(27)29)5-17(31-18)9-3-16(30-2)12(22)4-11(9)21/h3-8,13,18H,1-2H3,(H,25,29)
InChIKeyHWXQKNSHINQHLZ-UHFFFAOYSA-N
MW459.89 g/mol
LogP3.35
Rot. Bonds3

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

6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[3,4-c]pyridin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (PubChem CID 171903078) has the molecular formula C20H15ClFN5O3S and a molecular weight of 459.89 g/mol. Its IUPAC name is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[3,4-c]pyridin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[3,4-c]pyridin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
PubChem CID171903078
Molecular FormulaC20H15ClFN5O3S
Molecular Weight459.89 g/mol
Exact Mass459.06
IUPAC Name6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[3,4-c]pyridin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione
SMILESCOc1cc(C2=CC3NC(=O)N(c4cncc5c4cnn5C)C(=O)C3S2)c(Cl)cc1F
InChIInChI=1S/C20H15ClFN5O3S/c1-26-14-7-23-8-15(10(14)6-24-26)27-19(28)18-13(25-20(27)29)5-17(31-18)9-3-16(30-2)12(22)4-11(9)21/h3-8,13,18H,1-2H3,(H,25,29)
InChIKeyHWXQKNSHINQHLZ-UHFFFAOYSA-N
XLogP3.35
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.89
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[3,4-c]pyridin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The IUPAC name of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[3,4-c]pyridin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione (CID 171903078) is 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[3,4-c]pyridin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione.
What is the SMILES notation for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[3,4-c]pyridin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The canonical SMILES for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[3,4-c]pyridin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is COc1cc(C2=CC3NC(=O)N(c4cncc5c4cnn5C)C(=O)C3S2)c(Cl)cc1F.
What is the InChIKey of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[3,4-c]pyridin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
The InChIKey is HWXQKNSHINQHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN5O3S/c1-26-14-7-23-8-15(10(14)6-24-26)27-19(28)18-13(25-20(27)29)5-17(31-18)9-3-16(30-2)12(22)4-11(9)21/h3-8,13,18H,1-2H3,(H,25,29).
What are the key properties of 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[3,4-c]pyridin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione?
6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[3,4-c]pyridin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione has a molecular weight of 459.89 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chloro-4-fluoro-5-methoxyphenyl)-3-(1-methylpyrazolo[3,4-c]pyridin-4-yl)-4a,7a-dihydro-1H-thieno[3,2-d]pyrimidine-2,4-dione is sourced from PubChem (CID 171903078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).