3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[2-thiomorpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide

C25H22F3N5OS — CID 59427964

IUPAC3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[2-thiomorpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCSCC2)cc1C#Cc1cnc(N)nc1
InChIInChI=1S/C25H22F3N5OS/c1-16-2-4-19(12-18(16)5-3-17-14-30-24(29)31-15-17)23(34)32-21-13-20(25(26,27)28)6-7-22(21)33-8-10-35-11-9-33/h2,4,6-7,12-15H,8-11H2,1H3,(H,32,34)(H2,29,30,31)
InChIKeyGJWLJMAZAONPRX-UHFFFAOYSA-N
MW497.55 g/mol
LogP4.59
Rot. Bonds3

About 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[2-thiomorpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide

3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[2-thiomorpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 59427964) has the molecular formula C25H22F3N5OS and a molecular weight of 497.55 g/mol. Its IUPAC name is 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[2-thiomorpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

Compound Name3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[2-thiomorpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
PubChem CID59427964
Molecular FormulaC25H22F3N5OS
Molecular Weight497.55 g/mol
Exact Mass497.15
IUPAC Name3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[2-thiomorpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide
SMILESCc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCSCC2)cc1C#Cc1cnc(N)nc1
InChIInChI=1S/C25H22F3N5OS/c1-16-2-4-19(12-18(16)5-3-17-14-30-24(29)31-15-17)23(34)32-21-13-20(25(26,27)28)6-7-22(21)33-8-10-35-11-9-33/h2,4,6-7,12-15H,8-11H2,1H3,(H,32,34)(H2,29,30,31)
InChIKeyGJWLJMAZAONPRX-UHFFFAOYSA-N
XLogP4.59
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.55
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[2-thiomorpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide?
The IUPAC name of 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[2-thiomorpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide (CID 59427964) is 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[2-thiomorpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide.
What is the SMILES notation for 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[2-thiomorpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide?
The canonical SMILES for 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[2-thiomorpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide is Cc1ccc(C(=O)Nc2cc(C(F)(F)F)ccc2N2CCSCC2)cc1C#Cc1cnc(N)nc1.
What is the InChIKey of 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[2-thiomorpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide?
The InChIKey is GJWLJMAZAONPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F3N5OS/c1-16-2-4-19(12-18(16)5-3-17-14-30-24(29)31-15-17)23(34)32-21-13-20(25(26,27)28)6-7-22(21)33-8-10-35-11-9-33/h2,4,6-7,12-15H,8-11H2,1H3,(H,32,34)(H2,29,30,31).
What are the key properties of 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[2-thiomorpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide?
3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[2-thiomorpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 497.55 g/mol, XLogP of 4.59, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-aminopyrimidin-5-yl)ethynyl]-4-methyl-N-[2-thiomorpholin-4-yl-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 59427964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).