cyclopropyl-[(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]methanone

C21H21F3N6O2 — CID 90166867

IUPACcyclopropyl-[(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]methanone
SMILESCCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(O[C@H]3CCN(C(=O)C4CC4)C3)ncnc21
InChIInChI=1S/C21H21F3N6O2/c1-2-30-17(13-5-6-15(25-9-13)21(22,23)24)28-16-18(30)26-11-27-19(16)32-14-7-8-29(10-14)20(31)12-3-4-12/h5-6,9,11-12,14H,2-4,7-8,10H2,1H3/t14-/m0/s1
InChIKeyQSNHBBRYLWUGKQ-AWEZNQCLSA-N
MW446.43 g/mol
LogP3.32
Rot. Bonds5

About cyclopropyl-[(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]methanone

cyclopropyl-[(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]methanone (PubChem CID 90166867) has the molecular formula C21H21F3N6O2 and a molecular weight of 446.43 g/mol. Its IUPAC name is cyclopropyl-[(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclopropyl-[(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]methanone
PubChem CID90166867
Molecular FormulaC21H21F3N6O2
Molecular Weight446.43 g/mol
Exact Mass446.17
IUPAC Namecyclopropyl-[(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]methanone
SMILESCCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(O[C@H]3CCN(C(=O)C4CC4)C3)ncnc21
InChIInChI=1S/C21H21F3N6O2/c1-2-30-17(13-5-6-15(25-9-13)21(22,23)24)28-16-18(30)26-11-27-19(16)32-14-7-8-29(10-14)20(31)12-3-4-12/h5-6,9,11-12,14H,2-4,7-8,10H2,1H3/t14-/m0/s1
InChIKeyQSNHBBRYLWUGKQ-AWEZNQCLSA-N
XLogP3.32
TPSA86.03 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.43
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze cyclopropyl-[(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclopropyl-[(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]methanone?
The IUPAC name of cyclopropyl-[(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]methanone (CID 90166867) is cyclopropyl-[(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclopropyl-[(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]methanone?
The canonical SMILES for cyclopropyl-[(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]methanone is CCn1c(-c2ccc(C(F)(F)F)nc2)nc2c(O[C@H]3CCN(C(=O)C4CC4)C3)ncnc21.
What is the InChIKey of cyclopropyl-[(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]methanone?
The InChIKey is QSNHBBRYLWUGKQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H21F3N6O2/c1-2-30-17(13-5-6-15(25-9-13)21(22,23)24)28-16-18(30)26-11-27-19(16)32-14-7-8-29(10-14)20(31)12-3-4-12/h5-6,9,11-12,14H,2-4,7-8,10H2,1H3/t14-/m0/s1.
What are the key properties of cyclopropyl-[(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]methanone?
cyclopropyl-[(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]methanone has a molecular weight of 446.43 g/mol, XLogP of 3.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropyl-[(3S)-3-[9-ethyl-8-[6-(trifluoromethyl)-3-pyridinyl]purin-6-yl]oxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 90166867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).