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

C14H20F2N6 — CID 71558205

IUPAC5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-ethyltriazolo[4,5-d]pyrimidine
SMILESCCn1nnc2c(N3CCC(F)(F)C3)nc(C(C)(C)C)nc21
InChIInChI=1S/C14H20F2N6/c1-5-22-11-9(19-20-22)10(17-12(18-11)13(2,3)4)21-7-6-14(15,16)8-21/h5-8H2,1-4H3
InChIKeyLUNITFXLPRHXSH-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.38
Rot. Bonds2

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

5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-ethyltriazolo[4,5-d]pyrimidine (PubChem CID 71558205) has the molecular formula C14H20F2N6 and a molecular weight of 310.35 g/mol. Its IUPAC name is 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-ethyltriazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-ethyltriazolo[4,5-d]pyrimidine
PubChem CID71558205
Molecular FormulaC14H20F2N6
Molecular Weight310.35 g/mol
Exact Mass310.17
IUPAC Name5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-ethyltriazolo[4,5-d]pyrimidine
SMILESCCn1nnc2c(N3CCC(F)(F)C3)nc(C(C)(C)C)nc21
InChIInChI=1S/C14H20F2N6/c1-5-22-11-9(19-20-22)10(17-12(18-11)13(2,3)4)21-7-6-14(15,16)8-21/h5-8H2,1-4H3
InChIKeyLUNITFXLPRHXSH-UHFFFAOYSA-N
XLogP2.38
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.35
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-ethyltriazolo[4,5-d]pyrimidine with MolForge

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Related Compounds

2-Tert-butyl-9-[(1-methyltetrazol-5-yl)methyl]-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine
CID 86764378
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
2-Tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-[(1-methyltetrazol-5-yl)methyl]purine
CID 86765029
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
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 65
CID 117951571
US9593123, Example 25
CID 121395525

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-ethyltriazolo[4,5-d]pyrimidine?
The IUPAC name of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-ethyltriazolo[4,5-d]pyrimidine (CID 71558205) is 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-ethyltriazolo[4,5-d]pyrimidine.
What is the SMILES notation for 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-ethyltriazolo[4,5-d]pyrimidine?
The canonical SMILES for 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-ethyltriazolo[4,5-d]pyrimidine is CCn1nnc2c(N3CCC(F)(F)C3)nc(C(C)(C)C)nc21.
What is the InChIKey of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-ethyltriazolo[4,5-d]pyrimidine?
The InChIKey is LUNITFXLPRHXSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N6/c1-5-22-11-9(19-20-22)10(17-12(18-11)13(2,3)4)21-7-6-14(15,16)8-21/h5-8H2,1-4H3.
What are the key properties of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-ethyltriazolo[4,5-d]pyrimidine?
5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-ethyltriazolo[4,5-d]pyrimidine has a molecular weight of 310.35 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-ethyltriazolo[4,5-d]pyrimidine is sourced from PubChem (CID 71558205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).