[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone

C20H23N9O2 — CID 90166426

IUPAC[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone
SMILESCCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)c5ccn[nH]5)C4)ncnc3n2C)c1C
InChIInChI=1S/C20H23N9O2/c1-4-29-12(2)14(9-24-29)17-25-16-18(27(17)3)21-11-22-19(16)31-13-6-8-28(10-13)20(30)15-5-7-23-26-15/h5,7,9,11,13H,4,6,8,10H2,1-3H3,(H,23,26)/t13-/m0/s1
InChIKeyYIGREXOYIJZGTI-ZDUSSCGKSA-N
MW421.47 g/mol
LogP1.57
Rot. Bonds5

About [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone

[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone (PubChem CID 90166426) has the molecular formula C20H23N9O2 and a molecular weight of 421.47 g/mol. Its IUPAC name is [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone
PubChem CID90166426
Molecular FormulaC20H23N9O2
Molecular Weight421.47 g/mol
Exact Mass421.20
IUPAC Name[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone
SMILESCCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)c5ccn[nH]5)C4)ncnc3n2C)c1C
InChIInChI=1S/C20H23N9O2/c1-4-29-12(2)14(9-24-29)17-25-16-18(27(17)3)21-11-22-19(16)31-13-6-8-28(10-13)20(30)15-5-7-23-26-15/h5,7,9,11,13H,4,6,8,10H2,1-3H3,(H,23,26)/t13-/m0/s1
InChIKeyYIGREXOYIJZGTI-ZDUSSCGKSA-N
XLogP1.57
TPSA119.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-6-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}-9H-purine
CID 90166675
6-{[(3S)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]oxy}-8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purine
CID 90166847
8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-6-{[(3S)-1-{[3-(trifluoromethyl)-1H-pyrazol-4-yl]carbonyl}pyrrolidin-3-yl]oxy}-9H-purine
CID 90166509
8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-6-{[(3S)-1-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}pyrrolidin-3-yl]oxy}-9H-purine
CID 90166525
8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-6-{[(3S)-1-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-4-yl]carbonyl}pyrrolidin-3-yl]oxy}-9H-purine
CID 118556929
(S)-1-(3-((9-ethyl-8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9H-purin-6-yl)oxy)pyrrolidin-1-yl)propan-1-one
CID 90159029
tert-butyl (3S)-3-{[9-methyl-8-(3-methyl-1H-pyrazol-4-yl)-9H-purin-6-yl]oxy}pyrrolidine-1-carboxylate
CID 74767460
8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-6-{[1-(1,3-oxazol-5-ylcarbonyl)pyrrolidin-3-yl]oxy}-9H-purine
CID 74767790
(S)-1-(3-((8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl)oxy)pyrrolidin-1-yl)ethanone
CID 90157726
(S)-1-(3-((8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl)oxy)pyrrolidin-1-yl)-2,2-dimethylpropan-1-one
CID 90157946
(S)-1-(3-((8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl)oxy)pyrrolidin-1-yl)-2-methylpropan-1-one
CID 90158241
(S)-1-(3-((9-cyclopropyl-8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9H-purin-6-yl)oxy)pyrrolidin-1-yl)propan-1-one
CID 90158348

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone?
The IUPAC name of [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone (CID 90166426) is [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone.
What is the SMILES notation for [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone?
The canonical SMILES for [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone is CCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)c5ccn[nH]5)C4)ncnc3n2C)c1C.
What is the InChIKey of [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone?
The InChIKey is YIGREXOYIJZGTI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H23N9O2/c1-4-29-12(2)14(9-24-29)17-25-16-18(27(17)3)21-11-22-19(16)31-13-6-8-28(10-13)20(30)15-5-7-23-26-15/h5,7,9,11,13H,4,6,8,10H2,1-3H3,(H,23,26)/t13-/m0/s1.
What are the key properties of [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone?
[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone has a molecular weight of 421.47 g/mol, XLogP of 1.57, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(1H-pyrazol-5-yl)methanone is sourced from PubChem (CID 90166426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).