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

C20H29F2N5 — CID 86764804

IUPAC2-tert-butyl-9-(cyclohexylmethyl)-6-(3,3-difluoropyrrolidin-1-yl)purine
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2ncn(CC3CCCCC3)c2n1
InChIInChI=1S/C20H29F2N5/c1-19(2,3)18-24-16(26-10-9-20(21,22)12-26)15-17(25-18)27(13-23-15)11-14-7-5-4-6-8-14/h13-14H,4-12H2,1-3H3
InChIKeyOARNOEZDVNPGSL-UHFFFAOYSA-N
MW377.48 g/mol
LogP4.55
Rot. Bonds3

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

2-tert-butyl-9-(cyclohexylmethyl)-6-(3,3-difluoropyrrolidin-1-yl)purine (PubChem CID 86764804) has the molecular formula C20H29F2N5 and a molecular weight of 377.48 g/mol. Its IUPAC name is 2-tert-butyl-9-(cyclohexylmethyl)-6-(3,3-difluoropyrrolidin-1-yl)purine.

Molecular Properties

Compound Name2-tert-butyl-9-(cyclohexylmethyl)-6-(3,3-difluoropyrrolidin-1-yl)purine
PubChem CID86764804
Molecular FormulaC20H29F2N5
Molecular Weight377.48 g/mol
Exact Mass377.24
IUPAC Name2-tert-butyl-9-(cyclohexylmethyl)-6-(3,3-difluoropyrrolidin-1-yl)purine
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2ncn(CC3CCCCC3)c2n1
InChIInChI=1S/C20H29F2N5/c1-19(2,3)18-24-16(26-10-9-20(21,22)12-26)15-17(25-18)27(13-23-15)11-14-7-5-4-6-8-14/h13-14H,4-12H2,1-3H3
InChIKeyOARNOEZDVNPGSL-UHFFFAOYSA-N
XLogP4.55
TPSA46.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.48
LogP ≤ 54.55
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-(cyclohexylmethyl)-6-(3,3-difluoropyrrolidin-1-yl)purine?
The IUPAC name of 2-tert-butyl-9-(cyclohexylmethyl)-6-(3,3-difluoropyrrolidin-1-yl)purine (CID 86764804) is 2-tert-butyl-9-(cyclohexylmethyl)-6-(3,3-difluoropyrrolidin-1-yl)purine.
What is the SMILES notation for 2-tert-butyl-9-(cyclohexylmethyl)-6-(3,3-difluoropyrrolidin-1-yl)purine?
The canonical SMILES for 2-tert-butyl-9-(cyclohexylmethyl)-6-(3,3-difluoropyrrolidin-1-yl)purine is CC(C)(C)c1nc(N2CCC(F)(F)C2)c2ncn(CC3CCCCC3)c2n1.
What is the InChIKey of 2-tert-butyl-9-(cyclohexylmethyl)-6-(3,3-difluoropyrrolidin-1-yl)purine?
The InChIKey is OARNOEZDVNPGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F2N5/c1-19(2,3)18-24-16(26-10-9-20(21,22)12-26)15-17(25-18)27(13-23-15)11-14-7-5-4-6-8-14/h13-14H,4-12H2,1-3H3.
What are the key properties of 2-tert-butyl-9-(cyclohexylmethyl)-6-(3,3-difluoropyrrolidin-1-yl)purine?
2-tert-butyl-9-(cyclohexylmethyl)-6-(3,3-difluoropyrrolidin-1-yl)purine has a molecular weight of 377.48 g/mol, XLogP of 4.55, 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-(cyclohexylmethyl)-6-(3,3-difluoropyrrolidin-1-yl)purine is sourced from PubChem (CID 86764804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).