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

C24H26F3N5O3S2 — CID 147924209

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

N-methyl-N-methylsulfonyl-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 147924209) has the molecular formula C24H26F3N5O3S2 and a molecular weight of 553.63 g/mol. Its IUPAC name is N-methyl-N-methylsulfonyl-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-methyl-N-methylsulfonyl-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: 147924209
• Molecular Formula: C24H26F3N5O3S2
• Molecular Weight: 553.63 g/mol
• Exact Mass: 553.14
• IUPAC Name: N-methyl-N-methylsulfonyl-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide
• SMILES: CN(C(=O)c1ccc(NC2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1)S(C)(=O)=O
• InChI: InChI=1S/C24H26F3N5O3S2/c1-31(37(2,34)35)22(33)15-3-5-16(6-4-15)30-17-10-23(11-17)7-8-32(13-23)20-19-9-18(12-24(25,26)27)36-21(19)29-14-28-20/h3-6,9,14,17,30H,7-8,10-13H2,1-2H3
• InChIKey: IIPMZSKTSMNPLV-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 95.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.63
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-methylsulfonyl-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-methyl-N-methylsulfonyl-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide (CID 147924209) is N-methyl-N-methylsulfonyl-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-methyl-N-methylsulfonyl-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-methyl-N-methylsulfonyl-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide is CN(C(=O)c1ccc(NC2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1)S(C)(=O)=O.

What is the InChIKey of N-methyl-N-methylsulfonyl-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 IIPMZSKTSMNPLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5O3S2/c1-31(37(2,34)35)22(33)15-3-5-16(6-4-15)30-17-10-23(11-17)7-8-32(13-23)20-19-9-18(12-24(25,26)27)36-21(19)29-14-28-20/h3-6,9,14,17,30H,7-8,10-13H2,1-2H3.

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

N-methyl-N-methylsulfonyl-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 553.63 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-methylsulfonyl-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 147924209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).