ethyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidine-1-carboxylate

C19H25N7O2S — CID 90158055

IUPACethyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Sc2ncnc3c2nc(-c2cnn(CC)c2C)n3C)C1
InChIInChI=1S/C19H25N7O2S/c1-5-26-12(3)14(9-22-26)16-23-15-17(24(16)4)20-11-21-18(15)29-13-7-8-25(10-13)19(27)28-6-2/h9,11,13H,5-8,10H2,1-4H3
InChIKeyNINVBILEFXQJHH-UHFFFAOYSA-N
MW415.52 g/mol
LogP2.88
Rot. Bonds5

About ethyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidine-1-carboxylate

ethyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidine-1-carboxylate (PubChem CID 90158055) has the molecular formula C19H25N7O2S and a molecular weight of 415.52 g/mol. Its IUPAC name is ethyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidine-1-carboxylate
PubChem CID90158055
Molecular FormulaC19H25N7O2S
Molecular Weight415.52 g/mol
Exact Mass415.18
IUPAC Nameethyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidine-1-carboxylate
SMILESCCOC(=O)N1CCC(Sc2ncnc3c2nc(-c2cnn(CC)c2C)n3C)C1
InChIInChI=1S/C19H25N7O2S/c1-5-26-12(3)14(9-22-26)16-23-15-17(24(16)4)20-11-21-18(15)29-13-7-8-25(10-13)19(27)28-6-2/h9,11,13H,5-8,10H2,1-4H3
InChIKeyNINVBILEFXQJHH-UHFFFAOYSA-N
XLogP2.88
TPSA90.96 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidine-1-carboxylate?
The IUPAC name of ethyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidine-1-carboxylate (CID 90158055) is ethyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidine-1-carboxylate.
What is the SMILES notation for ethyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidine-1-carboxylate?
The canonical SMILES for ethyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidine-1-carboxylate is CCOC(=O)N1CCC(Sc2ncnc3c2nc(-c2cnn(CC)c2C)n3C)C1.
What is the InChIKey of ethyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidine-1-carboxylate?
The InChIKey is NINVBILEFXQJHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7O2S/c1-5-26-12(3)14(9-22-26)16-23-15-17(24(16)4)20-11-21-18(15)29-13-7-8-25(10-13)19(27)28-6-2/h9,11,13H,5-8,10H2,1-4H3.
What are the key properties of ethyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidine-1-carboxylate?
ethyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidine-1-carboxylate has a molecular weight of 415.52 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidine-1-carboxylate is sourced from PubChem (CID 90158055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).