tert-butyl 3-[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidine-1-carboxylate

C23H30N6O4 — CID 74767616

IUPACtert-butyl 3-[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidine-1-carboxylate
SMILESCCn1c(-c2cnc(OC)c(C)c2)nc2c(OC3CCN(C(=O)OC(C)(C)C)C3)ncnc21
InChIInChI=1S/C23H30N6O4/c1-7-29-18(15-10-14(2)20(31-6)24-11-15)27-17-19(29)25-13-26-21(17)32-16-8-9-28(12-16)22(30)33-23(3,4)5/h10-11,13,16H,7-9,12H2,1-6H3
InChIKeyWVFXHABTHMAMPN-UHFFFAOYSA-N
MW454.53 g/mol
LogP3.61
Rot. Bonds5

About tert-butyl 3-[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidine-1-carboxylate

tert-butyl 3-[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidine-1-carboxylate (PubChem CID 74767616) has the molecular formula C23H30N6O4 and a molecular weight of 454.53 g/mol. Its IUPAC name is tert-butyl 3-[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidine-1-carboxylate
PubChem CID74767616
Molecular FormulaC23H30N6O4
Molecular Weight454.53 g/mol
Exact Mass454.23
IUPAC Nametert-butyl 3-[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidine-1-carboxylate
SMILESCCn1c(-c2cnc(OC)c(C)c2)nc2c(OC3CCN(C(=O)OC(C)(C)C)C3)ncnc21
InChIInChI=1S/C23H30N6O4/c1-7-29-18(15-10-14(2)20(31-6)24-11-15)27-17-19(29)25-13-26-21(17)32-16-8-9-28(12-16)22(30)33-23(3,4)5/h10-11,13,16H,7-9,12H2,1-6H3
InChIKeyWVFXHABTHMAMPN-UHFFFAOYSA-N
XLogP3.61
TPSA104.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 53.61
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
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
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
[(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]-(oxolan-3-yl)methanone
CID 164609969
[(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 tert-butyl 3-[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidine-1-carboxylate (CID 74767616) is tert-butyl 3-[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidine-1-carboxylate is CCn1c(-c2cnc(OC)c(C)c2)nc2c(OC3CCN(C(=O)OC(C)(C)C)C3)ncnc21.
What is the InChIKey of tert-butyl 3-[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is WVFXHABTHMAMPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O4/c1-7-29-18(15-10-14(2)20(31-6)24-11-15)27-17-19(29)25-13-26-21(17)32-16-8-9-28(12-16)22(30)33-23(3,4)5/h10-11,13,16H,7-9,12H2,1-6H3.
What are the key properties of tert-butyl 3-[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidine-1-carboxylate?
tert-butyl 3-[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 454.53 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[9-ethyl-8-(6-methoxy-5-methyl-3-pyridinyl)purin-6-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 74767616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).