N-(1-piperidin-4-ylethyl)-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide

C29H35F3N6OS — CID 149014444

About N-(1-piperidin-4-ylethyl)-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide

N-(1-piperidin-4-ylethyl)-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 149014444) has the molecular formula C29H35F3N6OS and a molecular weight of 572.70 g/mol. Its IUPAC name is N-(1-piperidin-4-ylethyl)-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-(1-piperidin-4-ylethyl)-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: 149014444
• Molecular Formula: C29H35F3N6OS
• Molecular Weight: 572.70 g/mol
• Exact Mass: 572.25
• IUPAC Name: N-(1-piperidin-4-ylethyl)-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide
• SMILES: CC(NC(=O)c1ccc(NC2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1)C1CCNCC1
• InChI: InChI=1S/C29H35F3N6OS/c1-18(19-6-9-33-10-7-19)36-26(39)20-2-4-21(5-3-20)37-22-13-28(14-22)8-11-38(16-28)25-24-12-23(15-29(30,31)32)40-27(24)35-17-34-25/h2-5,12,17-19,22,33,37H,6-11,13-16H2,1H3,(H,36,39)
• InChIKey: QCGLLRYJBBAFNU-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 82.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.70
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-(1-piperidin-4-ylethyl)-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-(1-piperidin-4-ylethyl)-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide (CID 149014444) is N-(1-piperidin-4-ylethyl)-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-(1-piperidin-4-ylethyl)-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-(1-piperidin-4-ylethyl)-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide is CC(NC(=O)c1ccc(NC2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1)C1CCNCC1.

What is the InChIKey of N-(1-piperidin-4-ylethyl)-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 QCGLLRYJBBAFNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35F3N6OS/c1-18(19-6-9-33-10-7-19)36-26(39)20-2-4-21(5-3-20)37-22-13-28(14-22)8-11-38(16-28)25-24-12-23(15-29(30,31)32)40-27(24)35-17-34-25/h2-5,12,17-19,22,33,37H,6-11,13-16H2,1H3,(H,36,39).

What are the key properties of N-(1-piperidin-4-ylethyl)-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide?

N-(1-piperidin-4-ylethyl)-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 572.70 g/mol, XLogP of 5.39, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-piperidin-4-ylethyl)-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 149014444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).