2-tert-butyl-9-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine

C20H22ClF2N5 — CID 86764803

IUPAC2-tert-butyl-9-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2ncn(Cc3ccccc3Cl)c2n1
InChIInChI=1S/C20H22ClF2N5/c1-19(2,3)18-25-16(27-9-8-20(22,23)11-27)15-17(26-18)28(12-24-15)10-13-6-4-5-7-14(13)21/h4-7,12H,8-11H2,1-3H3
InChIKeyHIWHYEQXMFVERK-UHFFFAOYSA-N
MW405.88 g/mol
LogP4.67
Rot. Bonds3

About 2-tert-butyl-9-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine

2-tert-butyl-9-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine (PubChem CID 86764803) has the molecular formula C20H22ClF2N5 and a molecular weight of 405.88 g/mol. Its IUPAC name is 2-tert-butyl-9-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine.

Molecular Properties

Compound Name2-tert-butyl-9-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine
PubChem CID86764803
Molecular FormulaC20H22ClF2N5
Molecular Weight405.88 g/mol
Exact Mass405.15
IUPAC Name2-tert-butyl-9-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2ncn(Cc3ccccc3Cl)c2n1
InChIInChI=1S/C20H22ClF2N5/c1-19(2,3)18-25-16(27-9-8-20(22,23)11-27)15-17(26-18)28(12-24-15)10-13-6-4-5-7-14(13)21/h4-7,12H,8-11H2,1-3H3
InChIKeyHIWHYEQXMFVERK-UHFFFAOYSA-N
XLogP4.67
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.88
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-9-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine?
The IUPAC name of 2-tert-butyl-9-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine (CID 86764803) is 2-tert-butyl-9-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine.
What is the SMILES notation for 2-tert-butyl-9-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine?
The canonical SMILES for 2-tert-butyl-9-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine is CC(C)(C)c1nc(N2CCC(F)(F)C2)c2ncn(Cc3ccccc3Cl)c2n1.
What is the InChIKey of 2-tert-butyl-9-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine?
The InChIKey is HIWHYEQXMFVERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF2N5/c1-19(2,3)18-25-16(27-9-8-20(22,23)11-27)15-17(26-18)28(12-24-15)10-13-6-4-5-7-14(13)21/h4-7,12H,8-11H2,1-3H3.
What are the key properties of 2-tert-butyl-9-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine?
2-tert-butyl-9-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine has a molecular weight of 405.88 g/mol, XLogP of 4.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-9-[(2-chlorophenyl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine is sourced from PubChem (CID 86764803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).