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

C26H26ClFN4O3S — CID 138609885

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

3-[[7-[5-chloro-2-[(3S,4S)-3-fluoro-3-methylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione (PubChem CID 138609885) has the molecular formula C26H26ClFN4O3S and a molecular weight of 529.04 g/mol. Its IUPAC name is 3-[[7-[5-chloro-2-[(3S,4S)-3-fluoro-3-methylpiperidin-4-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-[(3S,4S)-3-fluoro-3-methylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione
• PubChem CID: 138609885
• Molecular Formula: C26H26ClFN4O3S
• Molecular Weight: 529.04 g/mol
• Exact Mass: 528.14
• IUPAC Name: 3-[[7-[5-chloro-2-[(3S,4S)-3-fluoro-3-methylpiperidin-4-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]1CCNC[C@]1(C)F
• InChI: InChI=1S/C26H26ClFN4O3S/c1-15-10-16(27)11-19(23(15)35-21-5-7-29-14-26(21,2)28)18-4-8-30-20-12-17(36-24(18)20)13-32-22(33)6-9-31(3)25(32)34/h4,6,8-12,21,29H,5,7,13-14H2,1-3H3/t21-,26-/m0/s1
• InChIKey: KLDGFEPNGQCJKH-LVXARBLLSA-N
• XLogP: 4.30
• TPSA: 78.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.04
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[5-chloro-2-[(3S,4S)-3-fluoro-3-methylpiperidin-4-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-[(3S,4S)-3-fluoro-3-methylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione (CID 138609885) is 3-[[7-[5-chloro-2-[(3S,4S)-3-fluoro-3-methylpiperidin-4-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-[(3S,4S)-3-fluoro-3-methylpiperidin-4-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-[(3S,4S)-3-fluoro-3-methylpiperidin-4-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]1CCNC[C@]1(C)F.

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

The InChIKey is KLDGFEPNGQCJKH-LVXARBLLSA-N. The full InChI is InChI=1S/C26H26ClFN4O3S/c1-15-10-16(27)11-19(23(15)35-21-5-7-29-14-26(21,2)28)18-4-8-30-20-12-17(36-24(18)20)13-32-22(33)6-9-31(3)25(32)34/h4,6,8-12,21,29H,5,7,13-14H2,1-3H3/t21-,26-/m0/s1.

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

3-[[7-[5-chloro-2-[(3S,4S)-3-fluoro-3-methylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione has a molecular weight of 529.04 g/mol, XLogP of 4.30, 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-[(3S,4S)-3-fluoro-3-methylpiperidin-4-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 138609885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).