N-methyl-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]amino]benzamide

C24H26F3N5OS — CID 162573826

IUPACN-methyl-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]amino]benzamide
SMILESCNC(=O)c1ccc(NC2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1
InChIInChI=1S/C24H26F3N5OS/c1-28-21(33)15-2-4-16(5-3-15)31-17-6-7-23(11-17)8-9-32(13-23)20-19-10-18(12-24(25,26)27)34-22(19)30-14-29-20/h2-5,10,14,17,31H,6-9,11-13H2,1H3,(H,28,33)
InChIKeyLUKYELYQZQSMBW-UHFFFAOYSA-N
MW489.57 g/mol
LogP5.02
Rot. Bonds5

About N-methyl-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]amino]benzamide

N-methyl-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]amino]benzamide (PubChem CID 162573826) has the molecular formula C24H26F3N5OS and a molecular weight of 489.57 g/mol. Its IUPAC name is N-methyl-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]amino]benzamide.

Molecular Properties

Compound NameN-methyl-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]amino]benzamide
PubChem CID162573826
Molecular FormulaC24H26F3N5OS
Molecular Weight489.57 g/mol
Exact Mass489.18
IUPAC NameN-methyl-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]amino]benzamide
SMILESCNC(=O)c1ccc(NC2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1
InChIInChI=1S/C24H26F3N5OS/c1-28-21(33)15-2-4-16(5-3-15)31-17-6-7-23(11-17)8-9-32(13-23)20-19-10-18(12-24(25,26)27)34-22(19)30-14-29-20/h2-5,10,14,17,31H,6-9,11-13H2,1H3,(H,28,33)
InChIKeyLUKYELYQZQSMBW-UHFFFAOYSA-N
XLogP5.02
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.57
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-methyl-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]amino]benzamide?
The IUPAC name of N-methyl-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]amino]benzamide (CID 162573826) is N-methyl-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]amino]benzamide.
What is the SMILES notation for N-methyl-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]amino]benzamide?
The canonical SMILES for N-methyl-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]amino]benzamide is CNC(=O)c1ccc(NC2CCC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1.
What is the InChIKey of N-methyl-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]amino]benzamide?
The InChIKey is LUKYELYQZQSMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N5OS/c1-28-21(33)15-2-4-16(5-3-15)31-17-6-7-23(11-17)8-9-32(13-23)20-19-10-18(12-24(25,26)27)34-22(19)30-14-29-20/h2-5,10,14,17,31H,6-9,11-13H2,1H3,(H,28,33).
What are the key properties of N-methyl-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]amino]benzamide?
N-methyl-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]amino]benzamide has a molecular weight of 489.57 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[[2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-yl]amino]benzamide is sourced from PubChem (CID 162573826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).