5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-ethyltriazolo[4,5-d]pyrimidine

C14H20F2N6 — CID 71576307

IUPAC5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-ethyltriazolo[4,5-d]pyrimidine
SMILESCCn1nc2nc(C(C)(C)C)nc(N3CCC(F)(F)C3)c2n1
InChIInChI=1S/C14H20F2N6/c1-5-22-19-9-10(20-22)17-12(13(2,3)4)18-11(9)21-7-6-14(15,16)8-21/h5-8H2,1-4H3
InChIKeyNZUHBNIGASZERO-UHFFFAOYSA-N
MW310.35 g/mol
LogP2.38
Rot. Bonds2

About 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-ethyltriazolo[4,5-d]pyrimidine

5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-ethyltriazolo[4,5-d]pyrimidine (PubChem CID 71576307) 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)-2-ethyltriazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-ethyltriazolo[4,5-d]pyrimidine
PubChem CID71576307
Molecular FormulaC14H20F2N6
Molecular Weight310.35 g/mol
Exact Mass310.17
IUPAC Name5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-ethyltriazolo[4,5-d]pyrimidine
SMILESCCn1nc2nc(C(C)(C)C)nc(N3CCC(F)(F)C3)c2n1
InChIInChI=1S/C14H20F2N6/c1-5-22-19-9-10(20-22)17-12(13(2,3)4)18-11(9)21-7-6-14(15,16)8-21/h5-8H2,1-4H3
InChIKeyNZUHBNIGASZERO-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

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-ethyltriazolo[4,5-d]pyrimidine?
The IUPAC name of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-ethyltriazolo[4,5-d]pyrimidine (CID 71576307) is 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-ethyltriazolo[4,5-d]pyrimidine.
What is the SMILES notation for 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-ethyltriazolo[4,5-d]pyrimidine?
The canonical SMILES for 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-ethyltriazolo[4,5-d]pyrimidine is CCn1nc2nc(C(C)(C)C)nc(N3CCC(F)(F)C3)c2n1.
What is the InChIKey of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-ethyltriazolo[4,5-d]pyrimidine?
The InChIKey is NZUHBNIGASZERO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20F2N6/c1-5-22-19-9-10(20-22)17-12(13(2,3)4)18-11(9)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)-2-ethyltriazolo[4,5-d]pyrimidine?
5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-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)-2-ethyltriazolo[4,5-d]pyrimidine is sourced from PubChem (CID 71576307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).