9-ethyl-6-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxy-8-(2-methylpyrimidin-5-yl)purine

C22H22FN7O — CID 90166632

IUPAC9-ethyl-6-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxy-8-(2-methylpyrimidin-5-yl)purine
SMILESCCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(c4cccc(F)c4)C3)ncnc21
InChIInChI=1S/C22H22FN7O/c1-3-30-20(15-10-24-14(2)25-11-15)28-19-21(30)26-13-27-22(19)31-18-7-8-29(12-18)17-6-4-5-16(23)9-17/h4-6,9-11,13,18H,3,7-8,12H2,1-2H3/t18-/m0/s1
InChIKeySDCKOAWCRDBNAB-SFHVURJKSA-N
MW419.46 g/mol
LogP3.41
Rot. Bonds5

About 9-ethyl-6-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxy-8-(2-methylpyrimidin-5-yl)purine

9-ethyl-6-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxy-8-(2-methylpyrimidin-5-yl)purine (PubChem CID 90166632) has the molecular formula C22H22FN7O and a molecular weight of 419.46 g/mol. Its IUPAC name is 9-ethyl-6-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxy-8-(2-methylpyrimidin-5-yl)purine.

Molecular Properties

Compound Name9-ethyl-6-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxy-8-(2-methylpyrimidin-5-yl)purine
PubChem CID90166632
Molecular FormulaC22H22FN7O
Molecular Weight419.46 g/mol
Exact Mass419.19
IUPAC Name9-ethyl-6-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxy-8-(2-methylpyrimidin-5-yl)purine
SMILESCCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(c4cccc(F)c4)C3)ncnc21
InChIInChI=1S/C22H22FN7O/c1-3-30-20(15-10-24-14(2)25-11-15)28-19-21(30)26-13-27-22(19)31-18-7-8-29(12-18)17-6-4-5-16(23)9-17/h4-6,9-11,13,18H,3,7-8,12H2,1-2H3/t18-/m0/s1
InChIKeySDCKOAWCRDBNAB-SFHVURJKSA-N
XLogP3.41
TPSA81.85 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 53.41
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
N-((3S,4S)-4-fluoropyrrolidin-3-yl)-6-(7-isopropoxyimidazo[1,2-a]pyridin-3-yl)pyridin-2-amine
CID 166961710
6-(Benzimidazol-1-Yl)-N-[5-[3-(Dimethylamino)propoxy]pyridin-2-Yl]pyrimidin-4-Amine
CID 76871873
US10399985, Example 46
CID 122693994
2-(4-fluorophenyl)-N-[6-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1,6-dimethylimidazo[4,5-c]pyridin-4-amine
CID 66678794
2-(4-fluorophenyl)-N-[4-methoxy-5-(4-methylimidazol-1-yl)-2-pyridinyl]-1-methylbenzimidazol-4-amine
CID 66679674
6-{[(3S)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]oxy}-9-ethyl-8-[6-(trifluoromethyl)pyridin-3-yl]-9H-purine
CID 90166867
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
3,5-difluoro-N-((3S,4S)-4-fluoropyrrolidin-3-yl)-6-(7-isopropoxyimidazo[1,2-a]pyridin-3-yl)pyridin-2-amine
CID 163829148
4-fluoro-N-((3S,4S)-4-fluoropyrrolidin-3-yl)-6-(7-isopropoxyimidazo[1,2-a]pyridin-3-yl)pyridin-2-amine
CID 164138361

Frequently Asked Questions

What is the IUPAC name of 9-ethyl-6-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxy-8-(2-methylpyrimidin-5-yl)purine?
The IUPAC name of 9-ethyl-6-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxy-8-(2-methylpyrimidin-5-yl)purine (CID 90166632) is 9-ethyl-6-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxy-8-(2-methylpyrimidin-5-yl)purine.
What is the SMILES notation for 9-ethyl-6-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxy-8-(2-methylpyrimidin-5-yl)purine?
The canonical SMILES for 9-ethyl-6-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxy-8-(2-methylpyrimidin-5-yl)purine is CCn1c(-c2cnc(C)nc2)nc2c(O[C@H]3CCN(c4cccc(F)c4)C3)ncnc21.
What is the InChIKey of 9-ethyl-6-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxy-8-(2-methylpyrimidin-5-yl)purine?
The InChIKey is SDCKOAWCRDBNAB-SFHVURJKSA-N. The full InChI is InChI=1S/C22H22FN7O/c1-3-30-20(15-10-24-14(2)25-11-15)28-19-21(30)26-13-27-22(19)31-18-7-8-29(12-18)17-6-4-5-16(23)9-17/h4-6,9-11,13,18H,3,7-8,12H2,1-2H3/t18-/m0/s1.
What are the key properties of 9-ethyl-6-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxy-8-(2-methylpyrimidin-5-yl)purine?
9-ethyl-6-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxy-8-(2-methylpyrimidin-5-yl)purine has a molecular weight of 419.46 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-6-[(3S)-1-(3-fluorophenyl)pyrrolidin-3-yl]oxy-8-(2-methylpyrimidin-5-yl)purine is sourced from PubChem (CID 90166632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).