2-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]-1-pyridin-2-ylethanone

C20H22F2N6O — CID 86763372

IUPAC2-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]-1-pyridin-2-ylethanone
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2ncn(CC(=O)c3ccccn3)c2n1
InChIInChI=1S/C20H22F2N6O/c1-19(2,3)18-25-16(27-9-7-20(21,22)11-27)15-17(26-18)28(12-24-15)10-14(29)13-6-4-5-8-23-13/h4-6,8,12H,7,9-11H2,1-3H3
InChIKeyASZOUZRXODRYAG-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.25
Rot. Bonds4

About 2-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]-1-pyridin-2-ylethanone

2-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]-1-pyridin-2-ylethanone (PubChem CID 86763372) has the molecular formula C20H22F2N6O and a molecular weight of 400.43 g/mol. Its IUPAC name is 2-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]-1-pyridin-2-ylethanone.

Molecular Properties

Compound Name2-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]-1-pyridin-2-ylethanone
PubChem CID86763372
Molecular FormulaC20H22F2N6O
Molecular Weight400.43 g/mol
Exact Mass400.18
IUPAC Name2-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]-1-pyridin-2-ylethanone
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2ncn(CC(=O)c3ccccn3)c2n1
InChIInChI=1S/C20H22F2N6O/c1-19(2,3)18-25-16(27-9-7-20(21,22)11-27)15-17(26-18)28(12-24-15)10-14(29)13-6-4-5-8-23-13/h4-6,8,12H,7,9-11H2,1-3H3
InChIKeyASZOUZRXODRYAG-UHFFFAOYSA-N
XLogP3.25
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]-1-pyridin-2-ylethanone?
The IUPAC name of 2-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]-1-pyridin-2-ylethanone (CID 86763372) is 2-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]-1-pyridin-2-ylethanone.
What is the SMILES notation for 2-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]-1-pyridin-2-ylethanone?
The canonical SMILES for 2-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]-1-pyridin-2-ylethanone is CC(C)(C)c1nc(N2CCC(F)(F)C2)c2ncn(CC(=O)c3ccccn3)c2n1.
What is the InChIKey of 2-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]-1-pyridin-2-ylethanone?
The InChIKey is ASZOUZRXODRYAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22F2N6O/c1-19(2,3)18-25-16(27-9-7-20(21,22)11-27)15-17(26-18)28(12-24-15)10-14(29)13-6-4-5-8-23-13/h4-6,8,12H,7,9-11H2,1-3H3.
What are the key properties of 2-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]-1-pyridin-2-ylethanone?
2-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]-1-pyridin-2-ylethanone has a molecular weight of 400.43 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]-1-pyridin-2-ylethanone is sourced from PubChem (CID 86763372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).