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

C21H22F3N9O2 — CID 90166509

IUPAC[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanone
SMILESCCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)c5cn[nH]c5C(F)(F)F)C4)ncnc3n2C)c1C
InChIInChI=1S/C21H22F3N9O2/c1-4-33-11(2)13(8-28-33)17-29-15-18(31(17)3)25-10-26-19(15)35-12-5-6-32(9-12)20(34)14-7-27-30-16(14)21(22,23)24/h7-8,10,12H,4-6,9H2,1-3H3,(H,27,30)/t12-/m0/s1
InChIKeyQTKGVKWBJWFLQC-LBPRGKRZSA-N
MW489.46 g/mol
LogP2.59
Rot. Bonds5

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

[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanone (PubChem CID 90166509) has the molecular formula C21H22F3N9O2 and a molecular weight of 489.46 g/mol. Its IUPAC name is [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanone
PubChem CID90166509
Molecular FormulaC21H22F3N9O2
Molecular Weight489.46 g/mol
Exact Mass489.18
IUPAC Name[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanone
SMILESCCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)c5cn[nH]c5C(F)(F)F)C4)ncnc3n2C)c1C
InChIInChI=1S/C21H22F3N9O2/c1-4-33-11(2)13(8-28-33)17-29-15-18(31(17)3)25-10-26-19(15)35-12-5-6-32(9-12)20(34)14-7-27-30-16(14)21(22,23)24/h7-8,10,12H,4-6,9H2,1-3H3,(H,27,30)/t12-/m0/s1
InChIKeyQTKGVKWBJWFLQC-LBPRGKRZSA-N
XLogP2.59
TPSA119.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.46
LogP ≤ 52.59
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-{[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}pyrrolidin-3-yl]oxy}-9H-purine
CID 90166525
6-({(3S)-1-[(3,3-difluorocyclobutyl)carbonyl] pyrrolidin-3-yl}oxy)-8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purine
CID 90166652
9-(2,2-difluoroethyl)-8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-6-{[(3S)-1-propanoylpyrrolidin-3-yl]oxy}-9H-purine
CID 90166664
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-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidine-1-carboxylate
CID 74767137
2-methylpropyl (3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidine-1-carboxylate
CID 74767215
2,2-dimethylpropyl (3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidine-1-carboxylate
CID 74767219
tert-butyl (3S)-3-{[9-methyl-8-(3-methyl-1H-pyrazol-4-yl)-9H-purin-6-yl]oxy}pyrrolidine-1-carboxylate
CID 74767460
methyl (3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidine-1-carboxylate
CID 74767618

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]-[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanone?
The IUPAC name of [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanone (CID 90166509) is [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanone.
What is the SMILES notation for [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanone?
The canonical SMILES for [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanone is CCn1ncc(-c2nc3c(O[C@H]4CCN(C(=O)c5cn[nH]c5C(F)(F)F)C4)ncnc3n2C)c1C.
What is the InChIKey of [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanone?
The InChIKey is QTKGVKWBJWFLQC-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H22F3N9O2/c1-4-33-11(2)13(8-28-33)17-29-15-18(31(17)3)25-10-26-19(15)35-12-5-6-32(9-12)20(34)14-7-27-30-16(14)21(22,23)24/h7-8,10,12H,4-6,9H2,1-3H3,(H,27,30)/t12-/m0/s1.
What are the key properties of [(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanone?
[(3S)-3-[8-(1-ethyl-5-methylpyrazol-4-yl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanone has a molecular weight of 489.46 g/mol, XLogP of 2.59, 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]-[5-(trifluoromethyl)-1H-pyrazol-4-yl]methanone is sourced from PubChem (CID 90166509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).