tert-butyl (3S)-3-[8-[6-(difluoromethoxy)-3-pyridinyl]-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate

C22H26F2N6O4 — CID 90166410

IUPACtert-butyl (3S)-3-[8-[6-(difluoromethoxy)-3-pyridinyl]-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate
SMILESCCn1c(-c2ccc(OC(F)F)nc2)nc2c(O[C@H]3CCN(C(=O)OC(C)(C)C)C3)ncnc21
InChIInChI=1S/C22H26F2N6O4/c1-5-30-17(13-6-7-15(25-10-13)33-20(23)24)28-16-18(30)26-12-27-19(16)32-14-8-9-29(11-14)21(31)34-22(2,3)4/h6-7,10,12,14,20H,5,8-9,11H2,1-4H3/t14-/m0/s1
InChIKeyJGZCGXJLXDQTMW-AWEZNQCLSA-N
MW476.48 g/mol
LogP3.90
Rot. Bonds6

About tert-butyl (3S)-3-[8-[6-(difluoromethoxy)-3-pyridinyl]-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate

tert-butyl (3S)-3-[8-[6-(difluoromethoxy)-3-pyridinyl]-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate (PubChem CID 90166410) has the molecular formula C22H26F2N6O4 and a molecular weight of 476.48 g/mol. Its IUPAC name is tert-butyl (3S)-3-[8-[6-(difluoromethoxy)-3-pyridinyl]-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[8-[6-(difluoromethoxy)-3-pyridinyl]-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate
PubChem CID90166410
Molecular FormulaC22H26F2N6O4
Molecular Weight476.48 g/mol
Exact Mass476.20
IUPAC Nametert-butyl (3S)-3-[8-[6-(difluoromethoxy)-3-pyridinyl]-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate
SMILESCCn1c(-c2ccc(OC(F)F)nc2)nc2c(O[C@H]3CCN(C(=O)OC(C)(C)C)C3)ncnc21
InChIInChI=1S/C22H26F2N6O4/c1-5-30-17(13-6-7-15(25-10-13)33-20(23)24)28-16-18(30)26-12-27-19(16)32-14-8-9-29(11-14)21(31)34-22(2,3)4/h6-7,10,12,14,20H,5,8-9,11H2,1-4H3/t14-/m0/s1
InChIKeyJGZCGXJLXDQTMW-AWEZNQCLSA-N
XLogP3.90
TPSA104.49 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.48
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[8-[6-(difluoromethoxy)-3-pyridinyl]-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[8-[6-(difluoromethoxy)-3-pyridinyl]-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate (CID 90166410) is tert-butyl (3S)-3-[8-[6-(difluoromethoxy)-3-pyridinyl]-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[8-[6-(difluoromethoxy)-3-pyridinyl]-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[8-[6-(difluoromethoxy)-3-pyridinyl]-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate is CCn1c(-c2ccc(OC(F)F)nc2)nc2c(O[C@H]3CCN(C(=O)OC(C)(C)C)C3)ncnc21.
What is the InChIKey of tert-butyl (3S)-3-[8-[6-(difluoromethoxy)-3-pyridinyl]-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is JGZCGXJLXDQTMW-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H26F2N6O4/c1-5-30-17(13-6-7-15(25-10-13)33-20(23)24)28-16-18(30)26-12-27-19(16)32-14-8-9-29(11-14)21(31)34-22(2,3)4/h6-7,10,12,14,20H,5,8-9,11H2,1-4H3/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[8-[6-(difluoromethoxy)-3-pyridinyl]-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[8-[6-(difluoromethoxy)-3-pyridinyl]-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 476.48 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[8-[6-(difluoromethoxy)-3-pyridinyl]-9-ethylpurin-6-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 90166410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).