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

C12H16F2N6 — CID 150736336

IUPAC3-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
SMILESCCCCn1nnc2c(N3CCC(F)(F)C3)ncnc21
InChIInChI=1S/C12H16F2N6/c1-2-3-5-20-11-9(17-18-20)10(15-8-16-11)19-6-4-12(13,14)7-19/h8H,2-7H2,1H3
InChIKeyJSXBJYJOHVHWSW-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.87
Rot. Bonds4

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

3-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine (PubChem CID 150736336) has the molecular formula C12H16F2N6 and a molecular weight of 282.30 g/mol. Its IUPAC name is 3-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name3-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
PubChem CID150736336
Molecular FormulaC12H16F2N6
Molecular Weight282.30 g/mol
Exact Mass282.14
IUPAC Name3-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
SMILESCCCCn1nnc2c(N3CCC(F)(F)C3)ncnc21
InChIInChI=1S/C12H16F2N6/c1-2-3-5-20-11-9(17-18-20)10(15-8-16-11)19-6-4-12(13,14)7-19/h8H,2-7H2,1H3
InChIKeyJSXBJYJOHVHWSW-UHFFFAOYSA-N
XLogP1.87
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine?
The IUPAC name of 3-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine (CID 150736336) is 3-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 3-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine?
The canonical SMILES for 3-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine is CCCCn1nnc2c(N3CCC(F)(F)C3)ncnc21.
What is the InChIKey of 3-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine?
The InChIKey is JSXBJYJOHVHWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F2N6/c1-2-3-5-20-11-9(17-18-20)10(15-8-16-11)19-6-4-12(13,14)7-19/h8H,2-7H2,1H3.
What are the key properties of 3-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine?
3-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine has a molecular weight of 282.30 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 150736336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).