cyclopropyl-[(3S)-3-[8-[6-(difluoromethoxy)-3-pyridinyl]-9-ethylpurin-6-yl]oxypyrrolidin-1-yl]methanone

C21H22F2N6O3 — CID 90166649

IUPACcyclopropyl-[(3S)-3-[8-[6-(difluoromethoxy)-3-pyridinyl]-9-ethylpurin-6-yl]oxypyrrolidin-1-yl]methanone
SMILESCCn1c(-c2ccc(OC(F)F)nc2)nc2c(O[C@H]3CCN(C(=O)C4CC4)C3)ncnc21
InChIInChI=1S/C21H22F2N6O3/c1-2-29-17(13-5-6-15(24-9-13)32-21(22)23)27-16-18(29)25-11-26-19(16)31-14-7-8-28(10-14)20(30)12-3-4-12/h5-6,9,11-12,14,21H,2-4,7-8,10H2,1H3/t14-/m0/s1
InChIKeyWNROTAFRDFHHQG-AWEZNQCLSA-N
MW444.44 g/mol
LogP2.90
Rot. Bonds7

About cyclopropyl-[(3S)-3-[8-[6-(difluoromethoxy)-3-pyridinyl]-9-ethylpurin-6-yl]oxypyrrolidin-1-yl]methanone

cyclopropyl-[(3S)-3-[8-[6-(difluoromethoxy)-3-pyridinyl]-9-ethylpurin-6-yl]oxypyrrolidin-1-yl]methanone (PubChem CID 90166649) has the molecular formula C21H22F2N6O3 and a molecular weight of 444.44 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-[8-[6-(difluoromethoxy)-3-pyridinyl]-9-ethylpurin-6-yl]oxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(3S)-3-[8-[6-(difluoromethoxy)-3-pyridinyl]-9-ethylpurin-6-yl]oxypyrrolidin-1-yl]methanone
PubChem CID90166649
Molecular FormulaC21H22F2N6O3
Molecular Weight444.44 g/mol
Exact Mass444.17
IUPAC Namecyclopropyl-[(3S)-3-[8-[6-(difluoromethoxy)-3-pyridinyl]-9-ethylpurin-6-yl]oxypyrrolidin-1-yl]methanone
SMILESCCn1c(-c2ccc(OC(F)F)nc2)nc2c(O[C@H]3CCN(C(=O)C4CC4)C3)ncnc21
InChIInChI=1S/C21H22F2N6O3/c1-2-29-17(13-5-6-15(24-9-13)32-21(22)23)27-16-18(29)25-11-26-19(16)31-14-7-8-28(10-14)20(30)12-3-4-12/h5-6,9,11-12,14,21H,2-4,7-8,10H2,1H3/t14-/m0/s1
InChIKeyWNROTAFRDFHHQG-AWEZNQCLSA-N
XLogP2.90
TPSA95.26 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.44
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3S)-3-[8-[6-(difluoromethoxy)-3-pyridinyl]-9-ethylpurin-6-yl]oxypyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[(3S)-3-[8-[6-(difluoromethoxy)-3-pyridinyl]-9-ethylpurin-6-yl]oxypyrrolidin-1-yl]methanone (CID 90166649) is cyclopropyl-[(3S)-3-[8-[6-(difluoromethoxy)-3-pyridinyl]-9-ethylpurin-6-yl]oxypyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(3S)-3-[8-[6-(difluoromethoxy)-3-pyridinyl]-9-ethylpurin-6-yl]oxypyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(3S)-3-[8-[6-(difluoromethoxy)-3-pyridinyl]-9-ethylpurin-6-yl]oxypyrrolidin-1-yl]methanone is CCn1c(-c2ccc(OC(F)F)nc2)nc2c(O[C@H]3CCN(C(=O)C4CC4)C3)ncnc21.
What is the InChIKey of cyclopropyl-[(3S)-3-[8-[6-(difluoromethoxy)-3-pyridinyl]-9-ethylpurin-6-yl]oxypyrrolidin-1-yl]methanone?
The InChIKey is WNROTAFRDFHHQG-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22F2N6O3/c1-2-29-17(13-5-6-15(24-9-13)32-21(22)23)27-16-18(29)25-11-26-19(16)31-14-7-8-28(10-14)20(30)12-3-4-12/h5-6,9,11-12,14,21H,2-4,7-8,10H2,1H3/t14-/m0/s1.
What are the key properties of cyclopropyl-[(3S)-3-[8-[6-(difluoromethoxy)-3-pyridinyl]-9-ethylpurin-6-yl]oxypyrrolidin-1-yl]methanone?
cyclopropyl-[(3S)-3-[8-[6-(difluoromethoxy)-3-pyridinyl]-9-ethylpurin-6-yl]oxypyrrolidin-1-yl]methanone has a molecular weight of 444.44 g/mol, XLogP of 2.90, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(3S)-3-[8-[6-(difluoromethoxy)-3-pyridinyl]-9-ethylpurin-6-yl]oxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 90166649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).