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

C29H33ClN4O3S — CID 138610164

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

3-[[7-[5-chloro-3-methyl-2-[(3S,4R)-3-methyl-1-propan-2-ylpiperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione (PubChem CID 138610164) has the molecular formula C29H33ClN4O3S and a molecular weight of 553.13 g/mol. Its IUPAC name is 3-[[7-[5-chloro-3-methyl-2-[(3S,4R)-3-methyl-1-propan-2-ylpiperidin-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-[(3S,4R)-3-methyl-1-propan-2-ylpiperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione
• PubChem CID: 138610164
• Molecular Formula: C29H33ClN4O3S
• Molecular Weight: 553.13 g/mol
• Exact Mass: 552.20
• IUPAC Name: 3-[[7-[5-chloro-3-methyl-2-[(3S,4R)-3-methyl-1-propan-2-ylpiperidin-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(C)C)C[C@@H]1C
• InChI: InChI=1S/C29H33ClN4O3S/c1-17(2)33-11-7-25(19(4)15-33)37-27-18(3)12-20(30)13-23(27)22-6-9-31-24-14-21(38-28(22)24)16-34-26(35)8-10-32(5)29(34)36/h6,8-10,12-14,17,19,25H,7,11,15-16H2,1-5H3/t19-,25+/m0/s1
• InChIKey: OEALMVALNXCLRA-UQBPGWFLSA-N
• XLogP: 5.33
• TPSA: 69.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.13
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[5-chloro-3-methyl-2-[(3S,4R)-3-methyl-1-propan-2-ylpiperidin-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-[(3S,4R)-3-methyl-1-propan-2-ylpiperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione (CID 138610164) is 3-[[7-[5-chloro-3-methyl-2-[(3S,4R)-3-methyl-1-propan-2-ylpiperidin-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-[(3S,4R)-3-methyl-1-propan-2-ylpiperidin-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-[(3S,4R)-3-methyl-1-propan-2-ylpiperidin-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(C)C)C[C@@H]1C.

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

The InChIKey is OEALMVALNXCLRA-UQBPGWFLSA-N. The full InChI is InChI=1S/C29H33ClN4O3S/c1-17(2)33-11-7-25(19(4)15-33)37-27-18(3)12-20(30)13-23(27)22-6-9-31-24-14-21(38-28(22)24)16-34-26(35)8-10-32(5)29(34)36/h6,8-10,12-14,17,19,25H,7,11,15-16H2,1-5H3/t19-,25+/m0/s1.

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

3-[[7-[5-chloro-3-methyl-2-[(3S,4R)-3-methyl-1-propan-2-ylpiperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione has a molecular weight of 553.13 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[5-chloro-3-methyl-2-[(3S,4R)-3-methyl-1-propan-2-ylpiperidin-4-yl]oxyphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 138610164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).