[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone

C21H23N9O2 — CID 90166655

IUPAC[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(C(=O)c4ccn(C)n4)C3)ncnc21
InChIInChI=1S/C21H23N9O2/c1-4-30-18(14-9-22-13(2)23-10-14)26-17-19(30)24-12-25-20(17)32-15-5-8-29(11-15)21(31)16-6-7-28(3)27-16/h6-7,9-10,12,15H,4-5,8,11H2,1-3H3/t15-/m0/s1
InChIKeySXHHIVVYNDUEPD-HNNXBMFYSA-N
MW433.48 g/mol
LogP1.64
Rot. Bonds5

About [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone

[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone (PubChem CID 90166655) has the molecular formula C21H23N9O2 and a molecular weight of 433.48 g/mol. Its IUPAC name is [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
PubChem CID90166655
Molecular FormulaC21H23N9O2
Molecular Weight433.48 g/mol
Exact Mass433.20
IUPAC Name[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
SMILESCCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(C(=O)c4ccn(C)n4)C3)ncnc21
InChIInChI=1S/C21H23N9O2/c1-4-30-18(14-9-22-13(2)23-10-14)26-17-19(30)24-12-25-20(17)32-15-5-8-29(11-15)21(31)16-6-7-28(3)27-16/h6-7,9-10,12,15H,4-5,8,11H2,1-3H3/t15-/m0/s1
InChIKeySXHHIVVYNDUEPD-HNNXBMFYSA-N
XLogP1.64
TPSA116.74 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

[(3S)-3-{[8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9-methyl-9H-purin-6-yl]oxy}pyrrolidin-1-yl](oxan-4-yl)methanone
CID 118556943
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
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
(S)-(3-((9-ethyl-8-(1-ethyl-5-methyl-1H-pyrazol-4-yl)-9H-purin-6-yl)oxy)pyrrolidin-1-yl)(tetrahydro-2H-pyran-4-yl)methanone
CID 90166547
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

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone?
The IUPAC name of [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone (CID 90166655) is [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone.
What is the SMILES notation for [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone?
The canonical SMILES for [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone is CCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(C(=O)c4ccn(C)n4)C3)ncnc21.
What is the InChIKey of [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone?
The InChIKey is SXHHIVVYNDUEPD-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23N9O2/c1-4-30-18(14-9-22-13(2)23-10-14)26-17-19(30)24-12-25-20(17)32-15-5-8-29(11-15)21(31)16-6-7-28(3)27-16/h6-7,9-10,12,15H,4-5,8,11H2,1-3H3/t15-/m0/s1.
What are the key properties of [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone?
[(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone has a molecular weight of 433.48 g/mol, XLogP of 1.64, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[9-ethyl-8-(2-methylpyrimidin-5-yl)purin-6-yl]oxypyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 90166655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).