3-[[4-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

C25H22ClF4N5O3S — CID 138609733

About 3-[[4-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione

3-[[4-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (PubChem CID 138609733) has the molecular formula C25H22ClF4N5O3S and a molecular weight of 584.00 g/mol. Its IUPAC name is 3-[[4-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 3-[[4-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
• PubChem CID: 138609733
• Molecular Formula: C25H22ClF4N5O3S
• Molecular Weight: 584.00 g/mol
• Exact Mass: 583.11
• IUPAC Name: 3-[[4-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione
• SMILES: Cc1cc(Cl)cc(-c2ncnc3cc(Cn4c(=O)c(F)cn(CC(F)(F)F)c4=O)sc23)c1O[C@H]1CCCNC1
• InChI: InChI=1S/C25H22ClF4N5O3S/c1-13-5-14(26)6-17(21(13)38-15-3-2-4-31-8-15)20-22-19(32-12-33-20)7-16(39-22)9-35-23(36)18(27)10-34(24(35)37)11-25(28,29)30/h5-7,10,12,15,31H,2-4,8-9,11H2,1H3/t15-/m0/s1
• InChIKey: CRNCATGAEOKJMO-HNNXBMFYSA-N
• XLogP: 4.52
• TPSA: 91.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.00
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?

The IUPAC name of 3-[[4-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione (CID 138609733) is 3-[[4-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione.

What is the SMILES notation for 3-[[4-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?

The canonical SMILES for 3-[[4-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is Cc1cc(Cl)cc(-c2ncnc3cc(Cn4c(=O)c(F)cn(CC(F)(F)F)c4=O)sc23)c1O[C@H]1CCCNC1.

What is the InChIKey of 3-[[4-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?

The InChIKey is CRNCATGAEOKJMO-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H22ClF4N5O3S/c1-13-5-14(26)6-17(21(13)38-15-3-2-4-31-8-15)20-22-19(32-12-33-20)7-16(39-22)9-35-23(36)18(27)10-34(24(35)37)11-25(28,29)30/h5-7,10,12,15,31H,2-4,8-9,11H2,1H3/t15-/m0/s1.

What are the key properties of 3-[[4-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione?

3-[[4-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione has a molecular weight of 584.00 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[5-chloro-3-methyl-2-[(3S)-piperidin-3-yl]oxyphenyl]thieno[3,2-d]pyrimidin-6-yl]methyl]-5-fluoro-1-(2,2,2-trifluoroethyl)pyrimidine-2,4-dione is sourced from PubChem (CID 138609733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).