2-tert-butyl-9-(2-methoxyethyl)-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine

C16H21F4N5O — CID 86764380

IUPAC2-tert-butyl-9-(2-methoxyethyl)-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine
SMILESCOCCn1cnc2c(N3CC(F)(F)C(F)(F)C3)nc(C(C)(C)C)nc21
InChIInChI=1S/C16H21F4N5O/c1-14(2,3)13-22-11-10(21-9-24(11)5-6-26-4)12(23-13)25-7-15(17,18)16(19,20)8-25/h9H,5-8H2,1-4H3
InChIKeyTUIYKTFVCVEZFZ-UHFFFAOYSA-N
MW375.37 g/mol
LogP2.86
Rot. Bonds4

About 2-tert-butyl-9-(2-methoxyethyl)-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine

2-tert-butyl-9-(2-methoxyethyl)-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine (PubChem CID 86764380) has the molecular formula C16H21F4N5O and a molecular weight of 375.37 g/mol. Its IUPAC name is 2-tert-butyl-9-(2-methoxyethyl)-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine.

Molecular Properties

Compound Name2-tert-butyl-9-(2-methoxyethyl)-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine
PubChem CID86764380
Molecular FormulaC16H21F4N5O
Molecular Weight375.37 g/mol
Exact Mass375.17
IUPAC Name2-tert-butyl-9-(2-methoxyethyl)-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine
SMILESCOCCn1cnc2c(N3CC(F)(F)C(F)(F)C3)nc(C(C)(C)C)nc21
InChIInChI=1S/C16H21F4N5O/c1-14(2,3)13-22-11-10(21-9-24(11)5-6-26-4)12(23-13)25-7-15(17,18)16(19,20)8-25/h9H,5-8H2,1-4H3
InChIKeyTUIYKTFVCVEZFZ-UHFFFAOYSA-N
XLogP2.86
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.37
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-9-(2-methoxyethyl)-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine?
The IUPAC name of 2-tert-butyl-9-(2-methoxyethyl)-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine (CID 86764380) is 2-tert-butyl-9-(2-methoxyethyl)-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine.
What is the SMILES notation for 2-tert-butyl-9-(2-methoxyethyl)-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine?
The canonical SMILES for 2-tert-butyl-9-(2-methoxyethyl)-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine is COCCn1cnc2c(N3CC(F)(F)C(F)(F)C3)nc(C(C)(C)C)nc21.
What is the InChIKey of 2-tert-butyl-9-(2-methoxyethyl)-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine?
The InChIKey is TUIYKTFVCVEZFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F4N5O/c1-14(2,3)13-22-11-10(21-9-24(11)5-6-26-4)12(23-13)25-7-15(17,18)16(19,20)8-25/h9H,5-8H2,1-4H3.
What are the key properties of 2-tert-butyl-9-(2-methoxyethyl)-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine?
2-tert-butyl-9-(2-methoxyethyl)-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine has a molecular weight of 375.37 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-9-(2-methoxyethyl)-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine is sourced from PubChem (CID 86764380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).