4-[[2-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-yl]amino]-N-methylbenzamide

C23H23ClF3N5OS — CID 146802846

About 4-[[2-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-yl]amino]-N-methylbenzamide

4-[[2-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-yl]amino]-N-methylbenzamide (PubChem CID 146802846) has the molecular formula C23H23ClF3N5OS and a molecular weight of 509.99 g/mol. Its IUPAC name is 4-[[2-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-yl]amino]-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-[[2-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-yl]amino]-N-methylbenzamide
• PubChem CID: 146802846
• Molecular Formula: C23H23ClF3N5OS
• Molecular Weight: 509.99 g/mol
• Exact Mass: 509.13
• IUPAC Name: 4-[[2-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-yl]amino]-N-methylbenzamide
• SMILES: CNC(=O)c1ccc(NC2CCC3(C2)CN(c2nc(Cl)nc4sc(CC(F)(F)F)cc24)C3)cc1
• InChI: InChI=1S/C23H23ClF3N5OS/c1-28-19(33)13-2-4-14(5-3-13)29-15-6-7-22(9-15)11-32(12-22)18-17-8-16(10-23(25,26)27)34-20(17)31-21(24)30-18/h2-5,8,15,29H,6-7,9-12H2,1H3,(H,28,33)
• InChIKey: RYGHKLUVDSWHNH-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 70.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.99
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-yl]amino]-N-methylbenzamide?

The IUPAC name of 4-[[2-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-yl]amino]-N-methylbenzamide (CID 146802846) is 4-[[2-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-yl]amino]-N-methylbenzamide.

What is the SMILES notation for 4-[[2-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-yl]amino]-N-methylbenzamide?

The canonical SMILES for 4-[[2-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-yl]amino]-N-methylbenzamide is CNC(=O)c1ccc(NC2CCC3(C2)CN(c2nc(Cl)nc4sc(CC(F)(F)F)cc24)C3)cc1.

What is the InChIKey of 4-[[2-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-yl]amino]-N-methylbenzamide?

The InChIKey is RYGHKLUVDSWHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClF3N5OS/c1-28-19(33)13-2-4-14(5-3-13)29-15-6-7-22(9-15)11-32(12-22)18-17-8-16(10-23(25,26)27)34-20(17)31-21(24)30-18/h2-5,8,15,29H,6-7,9-12H2,1H3,(H,28,33).

What are the key properties of 4-[[2-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-yl]amino]-N-methylbenzamide?

4-[[2-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-yl]amino]-N-methylbenzamide has a molecular weight of 509.99 g/mol, XLogP of 5.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[2-chloro-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[3.4]octan-6-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 146802846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).