5-(2-aminopyrimidin-5-yl)-2-fluoro-N-[2-thiomorpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide

C22H19F4N5OS — CID 70860507

IUPAC5-(2-aminopyrimidin-5-yl)-2-fluoro-N-[2-thiomorpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
SMILESNc1ncc(-c2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCSCC3)c2)cn1
InChIInChI=1S/C22H19F4N5OS/c23-17-3-1-13(14-11-28-21(27)29-12-14)9-16(17)20(32)30-18-10-15(22(24,25)26)2-4-19(18)31-5-7-33-8-6-31/h1-4,9-12H,5-8H2,(H,30,32)(H2,27,28,29)
InChIKeyGPJZWFXUAPSUCG-UHFFFAOYSA-N
MW477.49 g/mol
LogP4.69
Rot. Bonds4

About 5-(2-aminopyrimidin-5-yl)-2-fluoro-N-[2-thiomorpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide

5-(2-aminopyrimidin-5-yl)-2-fluoro-N-[2-thiomorpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 70860507) has the molecular formula C22H19F4N5OS and a molecular weight of 477.49 g/mol. Its IUPAC name is 5-(2-aminopyrimidin-5-yl)-2-fluoro-N-[2-thiomorpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name5-(2-aminopyrimidin-5-yl)-2-fluoro-N-[2-thiomorpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
PubChem CID70860507
Molecular FormulaC22H19F4N5OS
Molecular Weight477.49 g/mol
Exact Mass477.12
IUPAC Name5-(2-aminopyrimidin-5-yl)-2-fluoro-N-[2-thiomorpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
SMILESNc1ncc(-c2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCSCC3)c2)cn1
InChIInChI=1S/C22H19F4N5OS/c23-17-3-1-13(14-11-28-21(27)29-12-14)9-16(17)20(32)30-18-10-15(22(24,25)26)2-4-19(18)31-5-7-33-8-6-31/h1-4,9-12H,5-8H2,(H,30,32)(H2,27,28,29)
InChIKeyGPJZWFXUAPSUCG-UHFFFAOYSA-N
XLogP4.69
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.49
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-(2-aminopyrimidin-5-yl)-N-[2-[3-(dimethylamino)propyl-methylamino]-5-(trifluoromethyl)phenyl]-2-fluorobenzamide
CID 70860531
5-(2-aminopyrimidin-5-yl)-2-fluoro-N-[3-(4-methylpiperazine-1-carbonyl)-5-(trifluoromethyl)phenyl]benzamide
CID 70860513
N-[5-(2-aminoquinazolin-6-yl)-2-fluorophenyl]-2-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]-5-(trifluoromethyl)benzamide
CID 58829317
2,4-dichloro-N-[2-pyrrolidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 1397318
2,4-dichloro-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2065695
2-thiomorpholin-4-yl-5-(trifluoromethyl)benzamide
CID 152584418
1-(2,5-difluorophenyl)-3-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]urea
CID 2810757
3,4-difluoro-N-[2-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
CID 37441848
2-chloro-4-fluoro-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 26880886
4-chloro-N-[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2121780
2-iodo-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]benzamide
CID 2067749
5-[2-(2-aminopyrimidin-5-yl)ethynyl]-2-fluoro-N-[2-[methyl-(1-methylpyrrolidin-3-yl)amino]-5-(trifluoromethyl)phenyl]benzamide
CID 59427888

Frequently Asked Questions

What is the IUPAC name of 5-(2-aminopyrimidin-5-yl)-2-fluoro-N-[2-thiomorpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 5-(2-aminopyrimidin-5-yl)-2-fluoro-N-[2-thiomorpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide (CID 70860507) is 5-(2-aminopyrimidin-5-yl)-2-fluoro-N-[2-thiomorpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 5-(2-aminopyrimidin-5-yl)-2-fluoro-N-[2-thiomorpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 5-(2-aminopyrimidin-5-yl)-2-fluoro-N-[2-thiomorpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide is Nc1ncc(-c2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCSCC3)c2)cn1.
What is the InChIKey of 5-(2-aminopyrimidin-5-yl)-2-fluoro-N-[2-thiomorpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is GPJZWFXUAPSUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F4N5OS/c23-17-3-1-13(14-11-28-21(27)29-12-14)9-16(17)20(32)30-18-10-15(22(24,25)26)2-4-19(18)31-5-7-33-8-6-31/h1-4,9-12H,5-8H2,(H,30,32)(H2,27,28,29).
What are the key properties of 5-(2-aminopyrimidin-5-yl)-2-fluoro-N-[2-thiomorpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide?
5-(2-aminopyrimidin-5-yl)-2-fluoro-N-[2-thiomorpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 477.49 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminopyrimidin-5-yl)-2-fluoro-N-[2-thiomorpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 70860507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).