[3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxyazetidin-1-yl)methanone

C17H23F2N7O2 — CID 90158564

IUPAC[3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxyazetidin-1-yl)methanone
SMILESCCn1c(C(F)F)nc2c(NC3CCN(C(=O)N4CC(OC)C4)C3)ncnc21
InChIInChI=1S/C17H23F2N7O2/c1-3-26-15-12(23-16(26)13(18)19)14(20-9-21-15)22-10-4-5-24(6-10)17(27)25-7-11(8-25)28-2/h9-11,13H,3-8H2,1-2H3,(H,20,21,22)
InChIKeyZWZNFTWZMMUKPV-UHFFFAOYSA-N
MW395.41 g/mol
LogP1.72
Rot. Bonds5

About [3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxyazetidin-1-yl)methanone

[3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxyazetidin-1-yl)methanone (PubChem CID 90158564) has the molecular formula C17H23F2N7O2 and a molecular weight of 395.41 g/mol. Its IUPAC name is [3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxyazetidin-1-yl)methanone.

Molecular Properties

Compound Name[3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxyazetidin-1-yl)methanone
PubChem CID90158564
Molecular FormulaC17H23F2N7O2
Molecular Weight395.41 g/mol
Exact Mass395.19
IUPAC Name[3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxyazetidin-1-yl)methanone
SMILESCCn1c(C(F)F)nc2c(NC3CCN(C(=O)N4CC(OC)C4)C3)ncnc21
InChIInChI=1S/C17H23F2N7O2/c1-3-26-15-12(23-16(26)13(18)19)14(20-9-21-15)22-10-4-5-24(6-10)17(27)25-7-11(8-25)28-2/h9-11,13H,3-8H2,1-2H3,(H,20,21,22)
InChIKeyZWZNFTWZMMUKPV-UHFFFAOYSA-N
XLogP1.72
TPSA88.41 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxyazetidin-1-yl)methanone?
The IUPAC name of [3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxyazetidin-1-yl)methanone (CID 90158564) is [3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxyazetidin-1-yl)methanone.
What is the SMILES notation for [3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxyazetidin-1-yl)methanone?
The canonical SMILES for [3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxyazetidin-1-yl)methanone is CCn1c(C(F)F)nc2c(NC3CCN(C(=O)N4CC(OC)C4)C3)ncnc21.
What is the InChIKey of [3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxyazetidin-1-yl)methanone?
The InChIKey is ZWZNFTWZMMUKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N7O2/c1-3-26-15-12(23-16(26)13(18)19)14(20-9-21-15)22-10-4-5-24(6-10)17(27)25-7-11(8-25)28-2/h9-11,13H,3-8H2,1-2H3,(H,20,21,22).
What are the key properties of [3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxyazetidin-1-yl)methanone?
[3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxyazetidin-1-yl)methanone has a molecular weight of 395.41 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[8-(difluoromethyl)-9-ethylpurin-6-yl]amino]pyrrolidin-1-yl]-(3-methoxyazetidin-1-yl)methanone is sourced from PubChem (CID 90158564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).