methyl 2,4-dimethyl-5-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanoyl]-1H-pyrrole-3-carboxylate

C17H19N5O3S — CID 46694746

IUPACmethyl 2,4-dimethyl-5-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2ncnc3c2cnn3C)c1C
InChIInChI=1S/C17H19N5O3S/c1-8-12(17(24)25-5)9(2)21-13(8)14(23)10(3)26-16-11-6-20-22(4)15(11)18-7-19-16/h6-7,10,21H,1-5H3
InChIKeyPHOYWGQETXKXAH-UHFFFAOYSA-N
MW373.44 g/mol
LogP2.46
Rot. Bonds5

About methyl 2,4-dimethyl-5-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanoyl]-1H-pyrrole-3-carboxylate

methyl 2,4-dimethyl-5-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanoyl]-1H-pyrrole-3-carboxylate (PubChem CID 46694746) has the molecular formula C17H19N5O3S and a molecular weight of 373.44 g/mol. Its IUPAC name is methyl 2,4-dimethyl-5-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanoyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 2,4-dimethyl-5-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanoyl]-1H-pyrrole-3-carboxylate
PubChem CID46694746
Molecular FormulaC17H19N5O3S
Molecular Weight373.44 g/mol
Exact Mass373.12
IUPAC Namemethyl 2,4-dimethyl-5-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanoyl]-1H-pyrrole-3-carboxylate
SMILESCOC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2ncnc3c2cnn3C)c1C
InChIInChI=1S/C17H19N5O3S/c1-8-12(17(24)25-5)9(2)21-13(8)14(23)10(3)26-16-11-6-20-22(4)15(11)18-7-19-16/h6-7,10,21H,1-5H3
InChIKeyPHOYWGQETXKXAH-UHFFFAOYSA-N
XLogP2.46
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 2,4-dimethyl-5-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanoyl]-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

1-(4-fluorophenyl)-2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropan-1-one
CID 51319792
2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanyl-N,N-di(propan-2-yl)propanamide
CID 51319899
methyl 2,4-dimethyl-5-[2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate
CID 46813070
methyl 5-[(2R)-2-[(4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 40708982
methyl 2,4-dimethyl-5-[(2S)-2-[[5-methyl-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1H-pyrrole-3-carboxylate
CID 7862465
[1-(4-methoxycarbonyl-3,5-dimethyl-1H-pyrrol-2-yl)-1-oxopropan-2-yl] 1,3-dimethylpyrazolo[5,4-b]pyridine-5-carboxylate
CID 46513936
methyl 5-[2-(2-methoxy-2-oxoethyl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 18079363
methyl (2R)-2-[1-(4-fluorophenyl)pyrazolo[5,4-d]pyrimidin-4-yl]sulfanylpropanoate
CID 7199825
methyl 2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylacetate
CID 42103957
methyl 5-[2-(4-aminothieno[2,3-d]pyrimidin-2-yl)sulfanylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 24528306
methyl 5-[(2S)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 7363158
methyl 5-[(2S)-2-[[4-(2-methoxy-2-oxoethyl)-6-oxo-1H-pyrimidin-2-yl]sulfanyl]propanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135734727

Frequently Asked Questions

What is the IUPAC name of methyl 2,4-dimethyl-5-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanoyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of methyl 2,4-dimethyl-5-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanoyl]-1H-pyrrole-3-carboxylate (CID 46694746) is methyl 2,4-dimethyl-5-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanoyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 2,4-dimethyl-5-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanoyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 2,4-dimethyl-5-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanoyl]-1H-pyrrole-3-carboxylate is COC(=O)c1c(C)[nH]c(C(=O)C(C)Sc2ncnc3c2cnn3C)c1C.
What is the InChIKey of methyl 2,4-dimethyl-5-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanoyl]-1H-pyrrole-3-carboxylate?
The InChIKey is PHOYWGQETXKXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S/c1-8-12(17(24)25-5)9(2)21-13(8)14(23)10(3)26-16-11-6-20-22(4)15(11)18-7-19-16/h6-7,10,21H,1-5H3.
What are the key properties of methyl 2,4-dimethyl-5-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanoyl]-1H-pyrrole-3-carboxylate?
methyl 2,4-dimethyl-5-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanoyl]-1H-pyrrole-3-carboxylate has a molecular weight of 373.44 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,4-dimethyl-5-[2-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)sulfanylpropanoyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 46694746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).