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

C21H25N9OS — CID 90159138

IUPAC[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
SMILESCCn1ncc(-c2nc3c(SC4CCN(C(=O)c5ccn(C)n5)C4)ncnc3n2C)c1C
InChIInChI=1S/C21H25N9OS/c1-5-30-13(2)15(10-24-30)18-25-17-19(28(18)4)22-12-23-20(17)32-14-6-9-29(11-14)21(31)16-7-8-27(3)26-16/h7-8,10,12,14H,5-6,9,11H2,1-4H3
InChIKeyGHJUPLFJQXACRI-UHFFFAOYSA-N
MW451.56 g/mol
LogP2.30
Rot. Bonds5

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

[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone (PubChem CID 90159138) has the molecular formula C21H25N9OS and a molecular weight of 451.56 g/mol. Its IUPAC name is [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
PubChem CID90159138
Molecular FormulaC21H25N9OS
Molecular Weight451.56 g/mol
Exact Mass451.19
IUPAC Name[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
SMILESCCn1ncc(-c2nc3c(SC4CCN(C(=O)c5ccn(C)n5)C4)ncnc3n2C)c1C
InChIInChI=1S/C21H25N9OS/c1-5-30-13(2)15(10-24-30)18-25-17-19(28(18)4)22-12-23-20(17)32-14-6-9-29(11-14)21(31)16-7-8-27(3)26-16/h7-8,10,12,14H,5-6,9,11H2,1-4H3
InChIKeyGHJUPLFJQXACRI-UHFFFAOYSA-N
XLogP2.30
TPSA99.55 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

(S)-cyclopropyl(3-((8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl)thio)pyrrolidin-1-yl)methanone
CID 90158019
(S)-1-(3-((8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl)thio)pyrrolidin-1-yl)propan-1-one
CID 90158054
(S)-8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-6-((1-(pyrimidin-4-yl)pyrrolidin-3-yl)thio)-9H-purine
CID 90158367
(S)-1-(3-((8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl)sulfonyl)pyrrolidin-1-yl)propan-1-one
CID 90158499
1-[3-[8-(1-Ethyl-3-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidin-1-yl]propan-1-one
CID 90158225
1-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]propan-1-one
CID 90166616
cyclopropyl-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]methanone
CID 90166621
1-[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfonylpyrrolidin-1-yl]propan-1-one
CID 90166629
[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
CID 90166896
8-(1-ethyl-5-methylpyrazol-4-yl)-9-methyl-6-[(3S)-1-pyrimidin-4-ylpyrrolidin-3-yl]sulfanylpurine
CID 90166905
1-[(1-methyl-1H-pyrazol-3-yl)carbonyl]-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
CID 70732525
1-[(1-ethyl-1H-pyrazol-5-yl)carbonyl]-4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidine
CID 70780498

Frequently Asked Questions

What is the IUPAC name of [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone?
The IUPAC name of [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone (CID 90159138) is [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone?
The canonical SMILES for [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone is CCn1ncc(-c2nc3c(SC4CCN(C(=O)c5ccn(C)n5)C4)ncnc3n2C)c1C.
What is the InChIKey of [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone?
The InChIKey is GHJUPLFJQXACRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N9OS/c1-5-30-13(2)15(10-24-30)18-25-17-19(28(18)4)22-12-23-20(17)32-14-6-9-29(11-14)21(31)16-7-8-27(3)26-16/h7-8,10,12,14H,5-6,9,11H2,1-4H3.
What are the key properties of [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone?
[3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone has a molecular weight of 451.56 g/mol, XLogP of 2.30, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]sulfanylpyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 90159138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).