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

C22H26N4O4 — CID 8783089

IUPAC[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCOc1ccccc1NC(=O)[C@H](C)OC(=O)CCc1c(C)nc2cc(C)nn2c1C
InChIInChI=1S/C22H26N4O4/c1-13-12-20-23-14(2)17(15(3)26(20)25-13)10-11-21(27)30-16(4)22(28)24-18-8-6-7-9-19(18)29-5/h6-9,12,16H,10-11H2,1-5H3,(H,24,28)/t16-/m0/s1
InChIKeyCDWCHJFZIPIIJW-INIZCTEOSA-N
MW410.47 g/mol
LogP3.17
Rot. Bonds7

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

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate (PubChem CID 8783089) has the molecular formula C22H26N4O4 and a molecular weight of 410.47 g/mol. Its IUPAC name is [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
PubChem CID8783089
Molecular FormulaC22H26N4O4
Molecular Weight410.47 g/mol
Exact Mass410.20
IUPAC Name[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
SMILESCOc1ccccc1NC(=O)[C@H](C)OC(=O)CCc1c(C)nc2cc(C)nn2c1C
InChIInChI=1S/C22H26N4O4/c1-13-12-20-23-14(2)17(15(3)26(20)25-13)10-11-21(27)30-16(4)22(28)24-18-8-6-7-9-19(18)29-5/h6-9,12,16H,10-11H2,1-5H3,(H,24,28)/t16-/m0/s1
InChIKeyCDWCHJFZIPIIJW-INIZCTEOSA-N
XLogP3.17
TPSA94.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.47
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[(2S)-1-(2-acetylanilino)-1-oxopropan-2-yl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 9064456
[(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
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate
CID 9064453
[1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 3-[5,7-dimethyl-2-(trifluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanoate
CID 46638657
[(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
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] propanoate
CID 7851261
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 42897910
N-(2-hydroxyphenyl)-3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 31617297
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CID 122175613
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CID 33142251

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The IUPAC name of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate (CID 8783089) is [(2S)-1-(2-methoxyanilino)-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-methoxyanilino)-1-oxopropan-2-yl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The canonical SMILES for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate is COc1ccccc1NC(=O)[C@H](C)OC(=O)CCc1c(C)nc2cc(C)nn2c1C.
What is the InChIKey of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
The InChIKey is CDWCHJFZIPIIJW-INIZCTEOSA-N. The full InChI is InChI=1S/C22H26N4O4/c1-13-12-20-23-14(2)17(15(3)26(20)25-13)10-11-21(27)30-16(4)22(28)24-18-8-6-7-9-19(18)29-5/h6-9,12,16H,10-11H2,1-5H3,(H,24,28)/t16-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate?
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate has a molecular weight of 410.47 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-(2,5,7-trimethylpyrazolo[1,5-a]pyrimidin-6-yl)propanoate is sourced from PubChem (CID 8783089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).