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

C23H23F4N5OS — CID 164823889

IUPAC2-fluoro-N-methyl-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide
SMILESCNC(=O)c1ccc(NC2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1F
InChIInChI=1S/C23H23F4N5OS/c1-28-20(33)16-3-2-13(6-18(16)24)31-14-8-22(9-14)4-5-32(11-22)19-17-7-15(10-23(25,26)27)34-21(17)30-12-29-19/h2-3,6-7,12,14,31H,4-5,8-11H2,1H3,(H,28,33)
InChIKeyBBEVYHJHULMSQT-UHFFFAOYSA-N
MW493.53 g/mol
LogP4.77
Rot. Bonds5

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

2-fluoro-N-methyl-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 164823889) has the molecular formula C23H23F4N5OS and a molecular weight of 493.53 g/mol. Its IUPAC name is 2-fluoro-N-methyl-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 Name2-fluoro-N-methyl-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide
PubChem CID164823889
Molecular FormulaC23H23F4N5OS
Molecular Weight493.53 g/mol
Exact Mass493.16
IUPAC Name2-fluoro-N-methyl-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide
SMILESCNC(=O)c1ccc(NC2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1F
InChIInChI=1S/C23H23F4N5OS/c1-28-20(33)16-3-2-13(6-18(16)24)31-14-8-22(9-14)4-5-32(11-22)19-17-7-15(10-23(25,26)27)34-21(17)30-12-29-19/h2-3,6-7,12,14,31H,4-5,8-11H2,1H3,(H,28,33)
InChIKeyBBEVYHJHULMSQT-UHFFFAOYSA-N
XLogP4.77
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.53
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-difluoro-N-methyl-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide
CID 164823880
3-fluoro-N-methyl-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide;molecular hydrogen
CID 164982832
3-chloro-N-methyl-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide
CID 147293367
3-methyl-N-[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]benzotriazol-5-amine
CID 162573838
5-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]-3H-1,3-benzoxazol-2-one
CID 152958046
N-(3-aminopropyl)-6-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]pyridine-3-carboxamide
CID 167343640
N-(2-piperazin-1-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 164823932
molecular hydrogen;N-[4-(1H-1,2,4-triazol-5-yl)phenyl]-6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-amine
CID 164998842
(8R)-N-phenyl-2-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-2-azaspiro[4.4]nonan-8-amine
CID 167343638
[(2S)-2-(methoxymethyl)morpholin-4-yl]-[4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]phenyl]methanone
CID 164823976
N-(2-methylpropyl)-6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-amine
CID 147886170
2-[2-oxo-5-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]-3H-benzimidazol-1-yl]acetonitrile
CID 147617027

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-methyl-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 2-fluoro-N-methyl-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide (CID 164823889) is 2-fluoro-N-methyl-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 2-fluoro-N-methyl-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 2-fluoro-N-methyl-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide is CNC(=O)c1ccc(NC2CC3(CCN(c4ncnc5sc(CC(F)(F)F)cc45)C3)C2)cc1F.
What is the InChIKey of 2-fluoro-N-methyl-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 BBEVYHJHULMSQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F4N5OS/c1-28-20(33)16-3-2-13(6-18(16)24)31-14-8-22(9-14)4-5-32(11-22)19-17-7-15(10-23(25,26)27)34-21(17)30-12-29-19/h2-3,6-7,12,14,31H,4-5,8-11H2,1H3,(H,28,33).
What are the key properties of 2-fluoro-N-methyl-4-[[6-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]-6-azaspiro[3.4]octan-2-yl]amino]benzamide?
2-fluoro-N-methyl-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 493.53 g/mol, XLogP of 4.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-methyl-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 164823889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).