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

C24H19ClFN5O3S — CID 170772997

About 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

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 (PubChem CID 170772997) has the molecular formula C24H19ClFN5O3S and a molecular weight of 511.97 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 170772997
• Molecular Formula: C24H19ClFN5O3S
• Molecular Weight: 511.97 g/mol
• Exact Mass: 511.09
• IUPAC Name: 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
• SMILES: COc1cc(-c2cc3c(s2)c(=O)n(-c2cncc4cnn(C)c24)c(=O)n3C2CC2C)c(Cl)cc1F
• InChI: InChI=1S/C24H19ClFN5O3S/c1-11-4-16(11)30-17-7-20(13-5-19(34-3)15(26)6-14(13)25)35-22(17)23(32)31(24(30)33)18-10-27-8-12-9-28-29(2)21(12)18/h5-11,16H,4H2,1-3H3
• InChIKey: AUGQABVJAITPNG-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 83.94 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.97
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is COc1cc(-c2cc3c(s2)c(=O)n(-c2cncc4cnn(C)c24)c(=O)n3C2CC2C)c(Cl)cc1F.

What is the InChIKey of 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?

The InChIKey is AUGQABVJAITPNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClFN5O3S/c1-11-4-16(11)30-17-7-20(13-5-19(34-3)15(26)6-14(13)25)35-22(17)23(32)31(24(30)33)18-10-27-8-12-9-28-29(2)21(12)18/h5-11,16H,4H2,1-3H3.

What are the key properties of 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?

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 has a molecular weight of 511.97 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 170772997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).