3-[[7-[5-chloro-2-[(3R,4S)-4-fluoropiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione

C25H24ClFN4O3S — CID 138609753

About 3-[[7-[5-chloro-2-[(3R,4S)-4-fluoropiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione

3-[[7-[5-chloro-2-[(3R,4S)-4-fluoropiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione (PubChem CID 138609753) has the molecular formula C25H24ClFN4O3S and a molecular weight of 515.01 g/mol. Its IUPAC name is 3-[[7-[5-chloro-2-[(3R,4S)-4-fluoropiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[[7-[5-chloro-2-[(3R,4S)-4-fluoropiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione
• PubChem CID: 138609753
• Molecular Formula: C25H24ClFN4O3S
• Molecular Weight: 515.01 g/mol
• Exact Mass: 514.12
• IUPAC Name: 3-[[7-[5-chloro-2-[(3R,4S)-4-fluoropiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione
• SMILES: Cc1cc(Cl)cc(-c2ccnc3cc(Cn4c(=O)ccn(C)c4=O)sc23)c1O[C@@H]1CNCC[C@@H]1F
• InChI: InChI=1S/C25H24ClFN4O3S/c1-14-9-15(26)10-18(23(14)34-21-12-28-6-4-19(21)27)17-3-7-29-20-11-16(35-24(17)20)13-31-22(32)5-8-30(2)25(31)33/h3,5,7-11,19,21,28H,4,6,12-13H2,1-2H3/t19-,21+/m0/s1
• InChIKey: DKMVRBHALOEFBH-PZJWPPBQSA-N
• XLogP: 3.91
• TPSA: 78.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.01
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[5-chloro-2-[(3R,4S)-4-fluoropiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione?

The IUPAC name of 3-[[7-[5-chloro-2-[(3R,4S)-4-fluoropiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione (CID 138609753) is 3-[[7-[5-chloro-2-[(3R,4S)-4-fluoropiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione.

What is the SMILES notation for 3-[[7-[5-chloro-2-[(3R,4S)-4-fluoropiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione?

The canonical SMILES for 3-[[7-[5-chloro-2-[(3R,4S)-4-fluoropiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione is Cc1cc(Cl)cc(-c2ccnc3cc(Cn4c(=O)ccn(C)c4=O)sc23)c1O[C@@H]1CNCC[C@@H]1F.

What is the InChIKey of 3-[[7-[5-chloro-2-[(3R,4S)-4-fluoropiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione?

The InChIKey is DKMVRBHALOEFBH-PZJWPPBQSA-N. The full InChI is InChI=1S/C25H24ClFN4O3S/c1-14-9-15(26)10-18(23(14)34-21-12-28-6-4-19(21)27)17-3-7-29-20-11-16(35-24(17)20)13-31-22(32)5-8-30(2)25(31)33/h3,5,7-11,19,21,28H,4,6,12-13H2,1-2H3/t19-,21+/m0/s1.

What are the key properties of 3-[[7-[5-chloro-2-[(3R,4S)-4-fluoropiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione?

3-[[7-[5-chloro-2-[(3R,4S)-4-fluoropiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione has a molecular weight of 515.01 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[5-chloro-2-[(3R,4S)-4-fluoropiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 138609753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).