5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(3-methyloxetan-3-yl)methyl]triazolo[4,5-d]pyrimidine

C17H24F2N6O — CID 71559268

IUPAC5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(3-methyloxetan-3-yl)methyl]triazolo[4,5-d]pyrimidine
SMILESCC1(Cn2nnc3c(N4CCC(F)(F)C4)nc(C(C)(C)C)nc32)COC1
InChIInChI=1S/C17H24F2N6O/c1-15(2,3)14-20-12(24-6-5-17(18,19)8-24)11-13(21-14)25(23-22-11)7-16(4)9-26-10-16/h5-10H2,1-4H3
InChIKeyPLMVSDYGCHGRSL-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.40
Rot. Bonds3

About 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(3-methyloxetan-3-yl)methyl]triazolo[4,5-d]pyrimidine

5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(3-methyloxetan-3-yl)methyl]triazolo[4,5-d]pyrimidine (PubChem CID 71559268) has the molecular formula C17H24F2N6O and a molecular weight of 366.42 g/mol. Its IUPAC name is 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(3-methyloxetan-3-yl)methyl]triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(3-methyloxetan-3-yl)methyl]triazolo[4,5-d]pyrimidine
PubChem CID71559268
Molecular FormulaC17H24F2N6O
Molecular Weight366.42 g/mol
Exact Mass366.20
IUPAC Name5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(3-methyloxetan-3-yl)methyl]triazolo[4,5-d]pyrimidine
SMILESCC1(Cn2nnc3c(N4CCC(F)(F)C4)nc(C(C)(C)C)nc32)COC1
InChIInChI=1S/C17H24F2N6O/c1-15(2,3)14-20-12(24-6-5-17(18,19)8-24)11-13(21-14)25(23-22-11)7-16(4)9-26-10-16/h5-10H2,1-4H3
InChIKeyPLMVSDYGCHGRSL-UHFFFAOYSA-N
XLogP2.40
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-Tert-butyl-9-(2-methoxyethyl)-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine
CID 86764380
7-[2-Tert-butyl-9-(3,3,3-trifluoropropyl)purin-6-yl]-2-oxa-7-azaspiro[3.4]octane
CID 86764486
2-Tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-(2-methoxyethyl)purine
CID 86765030
6-(3,3-Difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)-9-[(1-methyltetrazol-5-yl)methyl]purine
CID 117687414
US9593123, Example 75
CID 117941449
US9593123, Example 67
CID 117941510
US9593123, Example 76
CID 117941599
US9593123, Example 73
CID 117941979
US9593123, Example 65
CID 117951571
5-tert-Butyl-7-(3,3-difluoro-pyrrolidin-1-yl)-3-(2-methoxy-ethyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine
CID 71558204
5-tert-Butyl-7-(3,3-difluoro-pyrrolidin-1-yl)-3-ethyl-3H-[1,2,3]triazolo[4,5-d]pyrimidine
CID 71558205
5-tert-Butyl-7-(3,3-difluoro-pyrrolidin-1-yl)-3-(2,2,2-trifluoro-ethyl)-3H-[1,2,3]triazolo[4,5-d]pyrimidine
CID 71558517

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(3-methyloxetan-3-yl)methyl]triazolo[4,5-d]pyrimidine?
The IUPAC name of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(3-methyloxetan-3-yl)methyl]triazolo[4,5-d]pyrimidine (CID 71559268) is 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(3-methyloxetan-3-yl)methyl]triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(3-methyloxetan-3-yl)methyl]triazolo[4,5-d]pyrimidine?
The canonical SMILES for 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(3-methyloxetan-3-yl)methyl]triazolo[4,5-d]pyrimidine is CC1(Cn2nnc3c(N4CCC(F)(F)C4)nc(C(C)(C)C)nc32)COC1.
What is the InChIKey of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(3-methyloxetan-3-yl)methyl]triazolo[4,5-d]pyrimidine?
The InChIKey is PLMVSDYGCHGRSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F2N6O/c1-15(2,3)14-20-12(24-6-5-17(18,19)8-24)11-13(21-14)25(23-22-11)7-16(4)9-26-10-16/h5-10H2,1-4H3.
What are the key properties of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(3-methyloxetan-3-yl)methyl]triazolo[4,5-d]pyrimidine?
5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(3-methyloxetan-3-yl)methyl]triazolo[4,5-d]pyrimidine has a molecular weight of 366.42 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-[(3-methyloxetan-3-yl)methyl]triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 71559268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).