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

C22H23FN8O3 — CID 90166692

IUPAC[(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
SMILESCCn1c(-c2cnc(OC)c(F)c2)nc2c(O[C@H]3CCN(C(=O)c4ccn(C)n4)C3)ncnc21
InChIInChI=1S/C22H23FN8O3/c1-4-31-18(13-9-15(23)20(33-3)24-10-13)27-17-19(31)25-12-26-21(17)34-14-5-8-30(11-14)22(32)16-6-7-29(2)28-16/h6-7,9-10,12,14H,4-5,8,11H2,1-3H3/t14-/m0/s1
InChIKeyDLEVISLNHVOTTC-AWEZNQCLSA-N
MW466.48 g/mol
LogP2.08
Rot. Bonds6

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

[(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone (PubChem CID 90166692) has the molecular formula C22H23FN8O3 and a molecular weight of 466.48 g/mol. Its IUPAC name is [(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
PubChem CID90166692
Molecular FormulaC22H23FN8O3
Molecular Weight466.48 g/mol
Exact Mass466.19
IUPAC Name[(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone
SMILESCCn1c(-c2cnc(OC)c(F)c2)nc2c(O[C@H]3CCN(C(=O)c4ccn(C)n4)C3)ncnc21
InChIInChI=1S/C22H23FN8O3/c1-4-31-18(13-9-15(23)20(33-3)24-10-13)27-17-19(31)25-12-26-21(17)34-14-5-8-30(11-14)22(32)16-6-7-29(2)28-16/h6-7,9-10,12,14H,4-5,8,11H2,1-3H3/t14-/m0/s1
InChIKeyDLEVISLNHVOTTC-AWEZNQCLSA-N
XLogP2.08
TPSA113.08 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.48
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

Rogocekib
CID 138522180
8-(Furan-2-yl)-3-[2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-5-amine
CID 10203891
5-Amino-8-(furan-2-yl)-1-methyl-3-[2-[4-(5-methyl-2-pyridinyl)piperazin-1-yl]ethyl]-[1,2,4]triazolo[5,1-f]purin-2-one
CID 56943869
3-[(2S,4S)-2-ethyloxan-4-yl]-12-(1-methylimidazol-4-yl)-6-(1-methylpyrazol-4-yl)-8-oxa-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one
CID 60166171
[(3S)-3-[8-(6-methoxy-3-pyridinyl)-9-methylpurin-6-yl]oxypyrrolidin-1-yl]-(oxan-4-yl)methanone
CID 155521814
5-Fluoro-2-(1-methylpyrazolo[3,4-b]pyridin-5-yl)-[1,3]oxazolo[5,4-b]pyridine
CID 44552725
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

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]-(1-methylpyrazol-3-yl)methanone?
The IUPAC name of [(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone (CID 90166692) is [(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-(1-methylpyrazol-3-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]-(1-methylpyrazol-3-yl)methanone?
The canonical SMILES for [(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone is CCn1c(-c2cnc(OC)c(F)c2)nc2c(O[C@H]3CCN(C(=O)c4ccn(C)n4)C3)ncnc21.
What is the InChIKey of [(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone?
The InChIKey is DLEVISLNHVOTTC-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H23FN8O3/c1-4-31-18(13-9-15(23)20(33-3)24-10-13)27-17-19(31)25-12-26-21(17)34-14-5-8-30(11-14)22(32)16-6-7-29(2)28-16/h6-7,9-10,12,14H,4-5,8,11H2,1-3H3/t14-/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]-(1-methylpyrazol-3-yl)methanone?
[(3S)-3-[9-ethyl-8-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone has a molecular weight of 466.48 g/mol, XLogP of 2.08, 6 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-(5-fluoro-6-methoxy-3-pyridinyl)purin-6-yl]oxypyrrolidin-1-yl]-(1-methylpyrazol-3-yl)methanone is sourced from PubChem (CID 90166692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).