2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(1-methyltetrazol-5-yl)methyl]purine

C16H21F2N9 — CID 86765029

IUPAC2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(1-methyltetrazol-5-yl)methyl]purine
SMILESCn1nnnc1Cn1cnc2c(N3CCC(F)(F)C3)nc(C(C)(C)C)nc21
InChIInChI=1S/C16H21F2N9/c1-15(2,3)14-20-12(26-6-5-16(17,18)8-26)11-13(21-14)27(9-19-11)7-10-22-23-24-25(10)4/h9H,5-8H2,1-4H3
InChIKeyPYAGZJNEPGFVJA-UHFFFAOYSA-N
MW377.40 g/mol
LogP1.54
Rot. Bonds3

About 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(1-methyltetrazol-5-yl)methyl]purine

2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(1-methyltetrazol-5-yl)methyl]purine (PubChem CID 86765029) has the molecular formula C16H21F2N9 and a molecular weight of 377.40 g/mol. Its IUPAC name is 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(1-methyltetrazol-5-yl)methyl]purine.

Molecular Properties

Compound Name2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(1-methyltetrazol-5-yl)methyl]purine
PubChem CID86765029
Molecular FormulaC16H21F2N9
Molecular Weight377.40 g/mol
Exact Mass377.19
IUPAC Name2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(1-methyltetrazol-5-yl)methyl]purine
SMILESCn1nnnc1Cn1cnc2c(N3CCC(F)(F)C3)nc(C(C)(C)C)nc21
InChIInChI=1S/C16H21F2N9/c1-15(2,3)14-20-12(26-6-5-16(17,18)8-26)11-13(21-14)27(9-19-11)7-10-22-23-24-25(10)4/h9H,5-8H2,1-4H3
InChIKeyPYAGZJNEPGFVJA-UHFFFAOYSA-N
XLogP1.54
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

US9593123, Example 26
CID 117941906
US9593123, Example 5
CID 117941993
6-tert-Butyl-4-(3,3-difluoro-pyrrolidin-1-yl)-1-(3-methyl-3H-[1,2,3]triazol-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidine
CID 85468857
2-Tert-butyl-9-[(1-methyltetrazol-5-yl)methyl]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine
CID 86764378
3-[[2-Tert-butyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purin-9-yl]methyl]-4-methyl-1,2,5-oxadiazole
CID 86764379
2-Tert-butyl-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)-9-(3,3,3-trifluoropropyl)purine
CID 86764597
2-Tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-ethylpurine
CID 86764915
2-Tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-propylpurine
CID 86764917
3-[[2-Tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)purin-9-yl]methyl]-4-methyl-1,2,5-oxadiazole
CID 86765031
2-Tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-(3,3,3-trifluoropropyl)purine
CID 86765034
N-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(1-methyltetrazol-5-yl)methyl]purin-2-amine
CID 117687298
2-Tert-butyl-9-[(1-cyclopropyltetrazol-5-yl)methyl]-6-(3,3-difluoropyrrolidin-1-yl)purine
CID 117687305

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(1-methyltetrazol-5-yl)methyl]purine?
The IUPAC name of 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(1-methyltetrazol-5-yl)methyl]purine (CID 86765029) is 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(1-methyltetrazol-5-yl)methyl]purine.
What is the SMILES notation for 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(1-methyltetrazol-5-yl)methyl]purine?
The canonical SMILES for 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(1-methyltetrazol-5-yl)methyl]purine is Cn1nnnc1Cn1cnc2c(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-[(1-methyltetrazol-5-yl)methyl]purine?
The InChIKey is PYAGZJNEPGFVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N9/c1-15(2,3)14-20-12(26-6-5-16(17,18)8-26)11-13(21-14)27(9-19-11)7-10-22-23-24-25(10)4/h9H,5-8H2,1-4H3.
What are the key properties of 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(1-methyltetrazol-5-yl)methyl]purine?
2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(1-methyltetrazol-5-yl)methyl]purine has a molecular weight of 377.40 g/mol, XLogP of 1.54, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(1-methyltetrazol-5-yl)methyl]purine is sourced from PubChem (CID 86765029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).