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

C17H23F2N5O — CID 86764919

IUPAC2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-(oxolan-3-yl)purine
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2ncn(C3CCOC3)c2n1
InChIInChI=1S/C17H23F2N5O/c1-16(2,3)15-21-13(23-6-5-17(18,19)9-23)12-14(22-15)24(10-20-12)11-4-7-25-8-11/h10-11H,4-9H2,1-3H3
InChIKeyODIBJPSDKGPOIF-UHFFFAOYSA-N
MW351.40 g/mol
LogP2.93
Rot. Bonds2

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

2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-(oxolan-3-yl)purine (PubChem CID 86764919) has the molecular formula C17H23F2N5O and a molecular weight of 351.40 g/mol. Its IUPAC name is 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-(oxolan-3-yl)purine.

Molecular Properties

Compound Name2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-(oxolan-3-yl)purine
PubChem CID86764919
Molecular FormulaC17H23F2N5O
Molecular Weight351.40 g/mol
Exact Mass351.19
IUPAC Name2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-(oxolan-3-yl)purine
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2ncn(C3CCOC3)c2n1
InChIInChI=1S/C17H23F2N5O/c1-16(2,3)15-21-13(23-6-5-17(18,19)9-23)12-14(22-15)24(10-20-12)11-4-7-25-8-11/h10-11H,4-9H2,1-3H3
InChIKeyODIBJPSDKGPOIF-UHFFFAOYSA-N
XLogP2.93
TPSA56.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 52.93
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-(oxolan-3-yl)purine?
The IUPAC name of 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-(oxolan-3-yl)purine (CID 86764919) is 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-(oxolan-3-yl)purine.
What is the SMILES notation for 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-(oxolan-3-yl)purine?
The canonical SMILES for 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-(oxolan-3-yl)purine is CC(C)(C)c1nc(N2CCC(F)(F)C2)c2ncn(C3CCOC3)c2n1.
What is the InChIKey of 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-(oxolan-3-yl)purine?
The InChIKey is ODIBJPSDKGPOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N5O/c1-16(2,3)15-21-13(23-6-5-17(18,19)9-23)12-14(22-15)24(10-20-12)11-4-7-25-8-11/h10-11H,4-9H2,1-3H3.
What are the key properties of 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-(oxolan-3-yl)purine?
2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-(oxolan-3-yl)purine has a molecular weight of 351.40 g/mol, XLogP of 2.93, 2 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-(oxolan-3-yl)purine is sourced from PubChem (CID 86764919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).