1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]propan-1-one

C19H25N7OS — CID 90158054

IUPAC1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(Sc2ncnc3c2nc(-c2cnn(CC)c2C)n3C)C1
InChIInChI=1S/C19H25N7OS/c1-5-15(27)25-8-7-13(10-25)28-19-16-18(20-11-21-19)24(4)17(23-16)14-9-22-26(6-2)12(14)3/h9,11,13H,5-8,10H2,1-4H3
InChIKeyLXSZAJKBUWKMOT-UHFFFAOYSA-N
MW399.52 g/mol
LogP2.66
Rot. Bonds5

About 1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]propan-1-one

1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]propan-1-one (PubChem CID 90158054) has the molecular formula C19H25N7OS and a molecular weight of 399.52 g/mol. Its IUPAC name is 1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]propan-1-one
PubChem CID90158054
Molecular FormulaC19H25N7OS
Molecular Weight399.52 g/mol
Exact Mass399.18
IUPAC Name1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]propan-1-one
SMILESCCC(=O)N1CCC(Sc2ncnc3c2nc(-c2cnn(CC)c2C)n3C)C1
InChIInChI=1S/C19H25N7OS/c1-5-15(27)25-8-7-13(10-25)28-19-16-18(20-11-21-19)24(4)17(23-16)14-9-22-26(6-2)12(14)3/h9,11,13H,5-8,10H2,1-4H3
InChIKeyLXSZAJKBUWKMOT-UHFFFAOYSA-N
XLogP2.66
TPSA81.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.52
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]propan-1-one?
The IUPAC name of 1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]propan-1-one (CID 90158054) is 1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]propan-1-one?
The canonical SMILES for 1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]propan-1-one is CCC(=O)N1CCC(Sc2ncnc3c2nc(-c2cnn(CC)c2C)n3C)C1.
What is the InChIKey of 1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]propan-1-one?
The InChIKey is LXSZAJKBUWKMOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N7OS/c1-5-15(27)25-8-7-13(10-25)28-19-16-18(20-11-21-19)24(4)17(23-16)14-9-22-26(6-2)12(14)3/h9,11,13H,5-8,10H2,1-4H3.
What are the key properties of 1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]propan-1-one?
1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]propan-1-one has a molecular weight of 399.52 g/mol, XLogP of 2.66, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]propan-1-one is sourced from PubChem (CID 90158054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).