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

C16H23F2N5O — CID 86765030

IUPAC2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-(2-methoxyethyl)purine
SMILESCOCCn1cnc2c(N3CCC(F)(F)C3)nc(C(C)(C)C)nc21
InChIInChI=1S/C16H23F2N5O/c1-15(2,3)14-20-12(22-6-5-16(17,18)9-22)11-13(21-14)23(10-19-11)7-8-24-4/h10H,5-9H2,1-4H3
InChIKeyCVRMMGKEBFVNRD-UHFFFAOYSA-N
MW339.39 g/mol
LogP2.62
Rot. Bonds4

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

2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-(2-methoxyethyl)purine (PubChem CID 86765030) has the molecular formula C16H23F2N5O and a molecular weight of 339.39 g/mol. Its IUPAC name is 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-(2-methoxyethyl)purine.

Molecular Properties

Compound Name2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-(2-methoxyethyl)purine
PubChem CID86765030
Molecular FormulaC16H23F2N5O
Molecular Weight339.39 g/mol
Exact Mass339.19
IUPAC Name2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-(2-methoxyethyl)purine
SMILESCOCCn1cnc2c(N3CCC(F)(F)C3)nc(C(C)(C)C)nc21
InChIInChI=1S/C16H23F2N5O/c1-15(2,3)14-20-12(22-6-5-16(17,18)9-22)11-13(21-14)23(10-19-11)7-8-24-4/h10H,5-9H2,1-4H3
InChIKeyCVRMMGKEBFVNRD-UHFFFAOYSA-N
XLogP2.62
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.39
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-(2-methoxyethyl)purine?
The IUPAC name of 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-(2-methoxyethyl)purine (CID 86765030) is 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-(2-methoxyethyl)purine.
What is the SMILES notation for 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-(2-methoxyethyl)purine?
The canonical SMILES for 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-(2-methoxyethyl)purine is COCCn1cnc2c(N3CCC(F)(F)C3)nc(C(C)(C)C)nc21.
What is the InChIKey of 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-(2-methoxyethyl)purine?
The InChIKey is CVRMMGKEBFVNRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N5O/c1-15(2,3)14-20-12(22-6-5-16(17,18)9-22)11-13(21-14)23(10-19-11)7-8-24-4/h10H,5-9H2,1-4H3.
What are the key properties of 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-(2-methoxyethyl)purine?
2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-(2-methoxyethyl)purine has a molecular weight of 339.39 g/mol, XLogP of 2.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-(2-methoxyethyl)purine is sourced from PubChem (CID 86765030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).