3-[[7-[5-chloro-2-[(3S)-6,6-dimethylpiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

C28H28ClF3N4O3S — CID 138609818

About 3-[[7-[5-chloro-2-[(3S)-6,6-dimethylpiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

3-[[7-[5-chloro-2-[(3S)-6,6-dimethylpiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (PubChem CID 138609818) has the molecular formula C28H28ClF3N4O3S and a molecular weight of 593.07 g/mol. Its IUPAC name is 3-[[7-[5-chloro-2-[(3S)-6,6-dimethylpiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[[7-[5-chloro-2-[(3S)-6,6-dimethylpiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
• PubChem CID: 138609818
• Molecular Formula: C28H28ClF3N4O3S
• Molecular Weight: 593.07 g/mol
• Exact Mass: 592.15
• IUPAC Name: 3-[[7-[5-chloro-2-[(3S)-6,6-dimethylpiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
• SMILES: Cc1cc(Cl)cc(-c2ccnc3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)sc23)c1O[C@H]1CCC(C)(C)NC1
• InChI: InChI=1S/C28H28ClF3N4O3S/c1-16-10-17(29)11-21(24(16)39-18-4-7-27(2,3)34-13-18)20-5-8-33-22-12-19(40-25(20)22)14-36-23(37)6-9-35(26(36)38)15-28(30,31)32/h5-6,8-12,18,34H,4,7,13-15H2,1-3H3/t18-/m0/s1
• InChIKey: ICLMCYJRHLGTDX-SFHVURJKSA-N
• XLogP: 5.77
• TPSA: 78.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.07
LogP ≤ 5	5.77
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)-6,6-dimethylpiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?

The IUPAC name of 3-[[7-[5-chloro-2-[(3S)-6,6-dimethylpiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (CID 138609818) is 3-[[7-[5-chloro-2-[(3S)-6,6-dimethylpiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.

What is the SMILES notation for 3-[[7-[5-chloro-2-[(3S)-6,6-dimethylpiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?

The canonical SMILES for 3-[[7-[5-chloro-2-[(3S)-6,6-dimethylpiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is Cc1cc(Cl)cc(-c2ccnc3cc(Cn4c(=O)ccn(CC(F)(F)F)c4=O)sc23)c1O[C@H]1CCC(C)(C)NC1.

What is the InChIKey of 3-[[7-[5-chloro-2-[(3S)-6,6-dimethylpiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?

The InChIKey is ICLMCYJRHLGTDX-SFHVURJKSA-N. The full InChI is InChI=1S/C28H28ClF3N4O3S/c1-16-10-17(29)11-21(24(16)39-18-4-7-27(2,3)34-13-18)20-5-8-33-22-12-19(40-25(20)22)14-36-23(37)6-9-35(26(36)38)15-28(30,31)32/h5-6,8-12,18,34H,4,7,13-15H2,1-3H3/t18-/m0/s1.

What are the key properties of 3-[[7-[5-chloro-2-[(3S)-6,6-dimethylpiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?

3-[[7-[5-chloro-2-[(3S)-6,6-dimethylpiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione has a molecular weight of 593.07 g/mol, XLogP of 5.77, 6 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)-6,6-dimethylpiperidin-3-yl]oxy-3-methylphenyl]thieno[3,2-b]pyridin-2-yl]methyl]-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 138609818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).