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

C16H23F2N5 — CID 86764917

IUPAC2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-propylpurine
SMILESCCCn1cnc2c(N3CCC(F)(F)C3)nc(C(C)(C)C)nc21
InChIInChI=1S/C16H23F2N5/c1-5-7-23-10-19-11-12(22-8-6-16(17,18)9-22)20-14(15(2,3)4)21-13(11)23/h10H,5-9H2,1-4H3
InChIKeyJQWZJFUKJGRGIW-UHFFFAOYSA-N
MW323.39 g/mol
LogP3.38
Rot. Bonds3

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

2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-propylpurine (PubChem CID 86764917) has the molecular formula C16H23F2N5 and a molecular weight of 323.39 g/mol. Its IUPAC name is 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-propylpurine.

Molecular Properties

Compound Name2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-propylpurine
PubChem CID86764917
Molecular FormulaC16H23F2N5
Molecular Weight323.39 g/mol
Exact Mass323.19
IUPAC Name2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-propylpurine
SMILESCCCn1cnc2c(N3CCC(F)(F)C3)nc(C(C)(C)C)nc21
InChIInChI=1S/C16H23F2N5/c1-5-7-23-10-19-11-12(22-8-6-16(17,18)9-22)20-14(15(2,3)4)21-13(11)23/h10H,5-9H2,1-4H3
InChIKeyJQWZJFUKJGRGIW-UHFFFAOYSA-N
XLogP3.38
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-propylpurine?
The IUPAC name of 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-propylpurine (CID 86764917) is 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-propylpurine.
What is the SMILES notation for 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-propylpurine?
The canonical SMILES for 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-propylpurine is CCCn1cnc2c(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-propylpurine?
The InChIKey is JQWZJFUKJGRGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N5/c1-5-7-23-10-19-11-12(22-8-6-16(17,18)9-22)20-14(15(2,3)4)21-13(11)23/h10H,5-9H2,1-4H3.
What are the key properties of 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-propylpurine?
2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-propylpurine has a molecular weight of 323.39 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-propylpurine is sourced from PubChem (CID 86764917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).