[(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone

C23H27FN6O4 — CID 90166694

IUPAC[(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESCCn1c(-c2cnc(OC)c(F)c2)nc2c(O[C@H]3CCN(C(=O)C4CCOCC4)C3)ncnc21
InChIInChI=1S/C23H27FN6O4/c1-3-30-19(15-10-17(24)21(32-2)25-11-15)28-18-20(30)26-13-27-22(18)34-16-4-7-29(12-16)23(31)14-5-8-33-9-6-14/h10-11,13-14,16H,3-9,12H2,1-2H3/t16-/m0/s1
InChIKeyYIGYSEWLFOKZKE-INIZCTEOSA-N
MW470.51 g/mol
LogP2.46
Rot. Bonds6

About [(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone

[(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone (PubChem CID 90166694) has the molecular formula C23H27FN6O4 and a molecular weight of 470.51 g/mol. Its IUPAC name is [(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone
PubChem CID90166694
Molecular FormulaC23H27FN6O4
Molecular Weight470.51 g/mol
Exact Mass470.21
IUPAC Name[(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone
SMILESCCn1c(-c2cnc(OC)c(F)c2)nc2c(O[C@H]3CCN(C(=O)C4CCOCC4)C3)ncnc21
InChIInChI=1S/C23H27FN6O4/c1-3-30-19(15-10-17(24)21(32-2)25-11-15)28-18-20(30)26-13-27-22(18)34-16-4-7-29(12-16)23(31)14-5-8-33-9-6-14/h10-11,13-14,16H,3-9,12H2,1-2H3/t16-/m0/s1
InChIKeyYIGYSEWLFOKZKE-INIZCTEOSA-N
XLogP2.46
TPSA104.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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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
(S)-(3-((6-(6-Methoxy-5-methylpyridin-3-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-yl)oxy)pyrrolidin-1-yl)(tetrahydro-2H-pyran-4-yl)methanone
CID 56599298
[(3S)-3-[[6-[6-methoxy-5-(trifluoromethyl)pyridin-3-yl]-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-4-yl]oxy]pyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 56654649
6-{[(3S)-1-(cyclopropylcarbonyl)pyrrolidin-3-yl]oxy}-9-ethyl-8-[6-(trifluoromethyl)pyridin-3-yl]-9H-purine
CID 90166867
1-[(3S)-3-[[8-(6-methoxy-5-methyl-3-pyridinyl)-9-methylpurin-6-yl]amino]pyrrolidin-1-yl]propan-1-one
CID 90168708
9-methyl-6-[6-[2-[1-[(2S)-1-methylpyrrolidine-2-carbonyl]piperidin-4-yl]ethoxy]-5-(trifluoromethyl)pyridin-3-yl]purine-2-carbonitrile
CID 72194086
9-ethyl-8-(5-fluoro-6-methoxypyridin-3-yl)-6-({(3S)-1-[(1-methyl-1H-pyrazol-3-yl)carbonyl]pyrrolidin-3-yl}oxy)-9H-purine
CID 90166692
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
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

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone?
The IUPAC name of [(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone (CID 90166694) is [(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone.
What is the SMILES notation for [(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone?
The canonical SMILES for [(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone is CCn1c(-c2cnc(OC)c(F)c2)nc2c(O[C@H]3CCN(C(=O)C4CCOCC4)C3)ncnc21.
What is the InChIKey of [(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone?
The InChIKey is YIGYSEWLFOKZKE-INIZCTEOSA-N. The full InChI is InChI=1S/C23H27FN6O4/c1-3-30-19(15-10-17(24)21(32-2)25-11-15)28-18-20(30)26-13-27-22(18)34-16-4-7-29(12-16)23(31)14-5-8-33-9-6-14/h10-11,13-14,16H,3-9,12H2,1-2H3/t16-/m0/s1.
What are the key properties of [(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone?
[(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone has a molecular weight of 470.51 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone is sourced from PubChem (CID 90166694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).