[(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(oxolan-3-yl)methanone

C22H23F3N6O3 — CID 164609969

IUPAC[(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(oxolan-3-yl)methanone
SMILESCCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(O[C@H]3CCN(C(=O)C4CCOC4)C3)ncnc21
InChIInChI=1S/C22H23F3N6O3/c1-2-31-18(13-3-4-16(26-9-13)22(23,24)25)29-17-19(31)27-12-28-20(17)34-15-5-7-30(10-15)21(32)14-6-8-33-11-14/h3-4,9,12,14-15H,2,5-8,10-11H2,1H3/t14?,15-/m0/s1
InChIKeyLHSYHMHXVQSGPJ-LOACHALJSA-N
MW476.46 g/mol
LogP2.94
Rot. Bonds5

About [(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(oxolan-3-yl)methanone

[(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(oxolan-3-yl)methanone (PubChem CID 164609969) has the molecular formula C22H23F3N6O3 and a molecular weight of 476.46 g/mol. Its IUPAC name is [(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(oxolan-3-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(oxolan-3-yl)methanone
PubChem CID164609969
Molecular FormulaC22H23F3N6O3
Molecular Weight476.46 g/mol
Exact Mass476.18
IUPAC Name[(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(oxolan-3-yl)methanone
SMILESCCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(O[C@H]3CCN(C(=O)C4CCOC4)C3)ncnc21
InChIInChI=1S/C22H23F3N6O3/c1-2-31-18(13-3-4-16(26-9-13)22(23,24)25)29-17-19(31)27-12-28-20(17)34-15-5-7-30(10-15)21(32)14-6-8-33-11-14/h3-4,9,12,14-15H,2,5-8,10-11H2,1H3/t14?,15-/m0/s1
InChIKeyLHSYHMHXVQSGPJ-LOACHALJSA-N
XLogP2.94
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.46
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

(S)-(3-((9-ethyl-8-(6-(trifluoromethyl)pyridin-3-yl)-9H-purin-6-yl)oxy)pyrrolidin-1-yl)(3-methoxyazetidin-1-yl)methanone
CID 90166703
[(3S)-3-[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 155521814
6-{[(3S)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]oxy}-9-ethyl-8-[6-(trifluoromethyl)pyridin-3-yl]-9H-purine
CID 90166867
6-({(3S)-1-[(3,3-difluorocyclobutyl)carbonyl]pyr-rolidin-3-yl}oxy)-9-ethyl-8-(5-fluoro-6-methoxypyridin-3-yl)-9H-purine
CID 90166693
9-ethyl-8-(5-fluoro-6-methoxypyridin-3-yl)-6-{[(3S)-1-(tetrahydro-2H-pyran-4-ylcarbonyl)pyrrolidin-3-yl]oxy}-9H-purine
CID 90166694
6-{[(3S)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]oxy}-9-ethyl-8-(5-fluoro-6-methoxypyridin-3-yl)-9H-purine
CID 90166697
6-({(3S)-1-[(3,3-difluorocyclobutyl)carbonyl]pyr-rolidin-3-yl}oxy)-9-ethyl-8-(6-methoxypyridin-3-yl)-9H-purine
CID 90166699
9-ethyl-8-(5-fluoro-6-methoxypyridin-3-yl)-6-{[(3S)-1-(2-methylpropanoyl)pyrrolidin-3-yl]oxy}-9H-purine
CID 90166704
5-{[(3S)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]oxy}-9-ethyl-8-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]-9H-purine
CID 118565165
3-[2-(7-Methoxy-3-phenylimidazo[4,5-b]pyridin-2-yl)ethyl]-1,7-dimethylimidazo[4,5-b]pyridin-2-one
CID 90644318
[(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(1,3-oxazol-4-yl)methanone
CID 164615349
[(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(3-methoxycyclobutyl)methanone
CID 164616015

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(oxolan-3-yl)methanone?
The IUPAC name of [(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(oxolan-3-yl)methanone (CID 164609969) is [(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(oxolan-3-yl)methanone.
What is the SMILES notation for [(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(oxolan-3-yl)methanone?
The canonical SMILES for [(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(oxolan-3-yl)methanone is CCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(O[C@H]3CCN(C(=O)C4CCOC4)C3)ncnc21.
What is the InChIKey of [(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(oxolan-3-yl)methanone?
The InChIKey is LHSYHMHXVQSGPJ-LOACHALJSA-N. The full InChI is InChI=1S/C22H23F3N6O3/c1-2-31-18(13-3-4-16(26-9-13)22(23,24)25)29-17-19(31)27-12-28-20(17)34-15-5-7-30(10-15)21(32)14-6-8-33-11-14/h3-4,9,12,14-15H,2,5-8,10-11H2,1H3/t14?,15-/m0/s1.
What are the key properties of [(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(oxolan-3-yl)methanone?
[(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(oxolan-3-yl)methanone has a molecular weight of 476.46 g/mol, XLogP of 2.94, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(oxolan-3-yl)methanone is sourced from PubChem (CID 164609969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).