3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]propanamide

C23H29FN6O2S — CID 27810795

IUPAC3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]propanamide
SMILESCSc1nc2nc(C)c(CCC(=O)NC[C@H](c3ccc(F)cc3)N3CCOCC3)c(C)n2n1
InChIInChI=1S/C23H29FN6O2S/c1-15-19(16(2)30-22(26-15)27-23(28-30)33-3)8-9-21(31)25-14-20(29-10-12-32-13-11-29)17-4-6-18(24)7-5-17/h4-7,20H,8-14H2,1-3H3,(H,25,31)/t20-/m1/s1
InChIKeyFGJRUPJFAYKZHX-HXUWFJFHSA-N
MW472.59 g/mol
LogP2.72
Rot. Bonds8

About 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]propanamide

3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]propanamide (PubChem CID 27810795) has the molecular formula C23H29FN6O2S and a molecular weight of 472.59 g/mol. Its IUPAC name is 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]propanamide.

Molecular Properties

Compound Name3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]propanamide
PubChem CID27810795
Molecular FormulaC23H29FN6O2S
Molecular Weight472.59 g/mol
Exact Mass472.21
IUPAC Name3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]propanamide
SMILESCSc1nc2nc(C)c(CCC(=O)NC[C@H](c3ccc(F)cc3)N3CCOCC3)c(C)n2n1
InChIInChI=1S/C23H29FN6O2S/c1-15-19(16(2)30-22(26-15)27-23(28-30)33-3)8-9-21(31)25-14-20(29-10-12-32-13-11-29)17-4-6-18(24)7-5-17/h4-7,20H,8-14H2,1-3H3,(H,25,31)/t20-/m1/s1
InChIKeyFGJRUPJFAYKZHX-HXUWFJFHSA-N
XLogP2.72
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.59
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]propanamide with MolForge

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Related Compounds

3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2R)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]propanamide
CID 26288192
2-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2S)-2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]acetamide
CID 31482885
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]propanamide
CID 24624856
3-[1-(2-cyanoethyl)-3,5-dimethylpyrazol-4-yl]-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]propanamide
CID 43049449
3-(2-fluorophenyl)-N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]propanamide
CID 51181050
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-hydroxyphenyl)propanamide
CID 51334260
3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-[2-(4-methylpiperidin-1-yl)-2-phenylethyl]propanamide
CID 60551820
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-propan-2-yloxypropanamide
CID 86929388
2-(4-fluorophenyl)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]acetamide
CID 30834749
3-(1H-benzimidazol-2-yl)-N-[(2R)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]propanamide
CID 31615402
N-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-(4-methylphenyl)acetamide
CID 17459584
N-[2-(4-ethylphenyl)-2-morpholin-4-ylethyl]-4-(4-fluorophenyl)butanamide
CID 110304177

Frequently Asked Questions

What is the IUPAC name of 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]propanamide?
The IUPAC name of 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]propanamide (CID 27810795) is 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]propanamide.
What is the SMILES notation for 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]propanamide?
The canonical SMILES for 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]propanamide is CSc1nc2nc(C)c(CCC(=O)NC[C@H](c3ccc(F)cc3)N3CCOCC3)c(C)n2n1.
What is the InChIKey of 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]propanamide?
The InChIKey is FGJRUPJFAYKZHX-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H29FN6O2S/c1-15-19(16(2)30-22(26-15)27-23(28-30)33-3)8-9-21(31)25-14-20(29-10-12-32-13-11-29)17-4-6-18(24)7-5-17/h4-7,20H,8-14H2,1-3H3,(H,25,31)/t20-/m1/s1.
What are the key properties of 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]propanamide?
3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]propanamide has a molecular weight of 472.59 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,7-dimethyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(2S)-2-(4-fluorophenyl)-2-morpholin-4-ylethyl]propanamide is sourced from PubChem (CID 27810795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).