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

C28H33F3N6OS — CID 147447863

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

N-(piperidin-4-ylmethyl)-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide (PubChem CID 147447863) has the molecular formula C28H33F3N6OS and a molecular weight of 558.67 g/mol. Its IUPAC name is N-(piperidin-4-ylmethyl)-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: N-(piperidin-4-ylmethyl)-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide
• PubChem CID: 147447863
• Molecular Formula: C28H33F3N6OS
• Molecular Weight: 558.67 g/mol
• Exact Mass: 558.24
• IUPAC Name: N-(piperidin-4-ylmethyl)-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide
• SMILES: O=C(NCC1CCNCC1)c1ccc(NC2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1
• InChI: InChI=1S/C28H33F3N6OS/c29-28(30,31)14-22-11-23-24(34-17-35-26(23)39-22)37-10-7-27(16-37)12-21(13-27)36-20-3-1-19(2-4-20)25(38)33-15-18-5-8-32-9-6-18/h1-4,11,17-18,21,32,36H,5-10,12-16H2,(H,33,38)
• InChIKey: DXLZSPYINNBDEX-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 82.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.67
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-(piperidin-4-ylmethyl)-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide (CID 147447863) is N-(piperidin-4-ylmethyl)-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide.

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

The canonical SMILES for N-(piperidin-4-ylmethyl)-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide is O=C(NCC1CCNCC1)c1ccc(NC2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1.

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

The InChIKey is DXLZSPYINNBDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F3N6OS/c29-28(30,31)14-22-11-23-24(34-17-35-26(23)39-22)37-10-7-27(16-37)12-21(13-27)36-20-3-1-19(2-4-20)25(38)33-15-18-5-8-32-9-6-18/h1-4,11,17-18,21,32,36H,5-10,12-16H2,(H,33,38).

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

N-(piperidin-4-ylmethyl)-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide has a molecular weight of 558.67 g/mol, XLogP of 5.00, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(piperidin-4-ylmethyl)-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide is sourced from PubChem (CID 147447863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).