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

C26H27ClN4O3S — CID 138610383

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

3-[[7-[5-chloro-3-methyl-2-[(2S,4R)-2-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione (PubChem CID 138610383) has the molecular formula C26H27ClN4O3S and a molecular weight of 511.05 g/mol. Its IUPAC name is 3-[[7-[5-chloro-3-methyl-2-[(2S,4R)-2-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[[7-[5-chloro-3-methyl-2-[(2S,4R)-2-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione
• PubChem CID: 138610383
• Molecular Formula: C26H27ClN4O3S
• Molecular Weight: 511.05 g/mol
• Exact Mass: 510.15
• IUPAC Name: 3-[[7-[5-chloro-3-methyl-2-[(2S,4R)-2-methylpiperidin-4-yl]oxyphenyl]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]1CCN[C@@H](C)C1
• InChI: InChI=1S/C26H27ClN4O3S/c1-15-10-17(27)12-21(24(15)34-18-4-7-28-16(2)11-18)20-5-8-29-22-13-19(35-25(20)22)14-31-23(32)6-9-30(3)26(31)33/h5-6,8-10,12-13,16,18,28H,4,7,11,14H2,1-3H3/t16-,18+/m0/s1
• InChIKey: BUTJEZCOHJZHNR-FUHWJXTLSA-N
• XLogP: 4.35
• 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	511.05
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[[7-[5-chloro-3-methyl-2-[(2S,4R)-2-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione (CID 138610383) is 3-[[7-[5-chloro-3-methyl-2-[(2S,4R)-2-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione.

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

The canonical SMILES for 3-[[7-[5-chloro-3-methyl-2-[(2S,4R)-2-methylpiperidin-4-yl]oxyphenyl]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]1CCN[C@@H](C)C1.

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

The InChIKey is BUTJEZCOHJZHNR-FUHWJXTLSA-N. The full InChI is InChI=1S/C26H27ClN4O3S/c1-15-10-17(27)12-21(24(15)34-18-4-7-28-16(2)11-18)20-5-8-29-22-13-19(35-25(20)22)14-31-23(32)6-9-30(3)26(31)33/h5-6,8-10,12-13,16,18,28H,4,7,11,14H2,1-3H3/t16-,18+/m0/s1.

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

3-[[7-[5-chloro-3-methyl-2-[(2S,4R)-2-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione has a molecular weight of 511.05 g/mol, XLogP of 4.35, 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-3-methyl-2-[(2S,4R)-2-methylpiperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 138610383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).