[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate

C23H26N4O4 — CID 9064456

IUPAC[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCC(=O)c1ccccc1NC(=O)[C@H](C)OC(=O)CCc1c(C)nc2cc(C)nn2c1C
InChIInChI=1S/C23H26N4O4/c1-13-12-21-24-14(2)18(15(3)27(21)26-13)10-11-22(29)31-17(5)23(30)25-20-9-7-6-8-19(20)16(4)28/h6-9,12,17H,10-11H2,1-5H3,(H,25,30)/t17-/m0/s1
InChIKeyTVTWKUMQYKUCBB-KRWDZBQOSA-N
MW422.49 g/mol
LogP3.36
Rot. Bonds7

About [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate

[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 9064456) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

Compound Name[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
PubChem CID9064456
Molecular FormulaC23H26N4O4
Molecular Weight422.49 g/mol
Exact Mass422.20
IUPAC Name[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCC(=O)c1ccccc1NC(=O)[C@H](C)OC(=O)CCc1c(C)nc2cc(C)nn2c1C
InChIInChI=1S/C23H26N4O4/c1-13-12-21-24-14(2)18(15(3)27(21)26-13)10-11-22(29)31-17(5)23(30)25-20-9-7-6-8-19(20)16(4)28/h6-9,12,17H,10-11H2,1-5H3,(H,25,30)/t17-/m0/s1
InChIKeyTVTWKUMQYKUCBB-KRWDZBQOSA-N
XLogP3.36
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate 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

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8783089
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 9064453
[(2S)-1-(2-methylanilino)-1-oxopropan-2-yl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 27765922
[2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 46822336
[(2R)-1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 26012153
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-(2-amino-5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 26003980
N-(2-hydroxyphenyl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 31617297
N-naphthalen-1-yl-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 33142251
[1-(2-methylanilino)-1-oxopropan-2-yl] 3-[3,5-dimethyl-1-(2-methylpropyl)pyrazol-4-yl]propanoate
CID 46648406
[(1R)-1-(4-oxo-3H-quinazolin-2-yl)ethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 135722411
(4-methylphenyl)methyl 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 8782985
[(1S)-1-(3-nitrophenyl)ethyl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 9064390

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The IUPAC name of [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 9064456) is [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate.
What is the SMILES notation for [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The canonical SMILES for [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate is CC(=O)c1ccccc1NC(=O)[C@H](C)OC(=O)CCc1c(C)nc2cc(C)nn2c1C.
What is the InChIKey of [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The InChIKey is TVTWKUMQYKUCBB-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-13-12-21-24-14(2)18(15(3)27(21)26-13)10-11-22(29)31-17(5)23(30)25-20-9-7-6-8-19(20)16(4)28/h6-9,12,17H,10-11H2,1-5H3,(H,25,30)/t17-/m0/s1.
What are the key properties of [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 422.49 g/mol, XLogP of 3.36, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 9064456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).