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

C19H23F2N7 — CID 71575750

IUPAC5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-(2-pyridin-2-ylethyl)triazolo[4,5-d]pyrimidine
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2nn(CCc3ccccn3)nc2n1
InChIInChI=1S/C19H23F2N7/c1-18(2,3)17-23-15-14(16(24-17)27-11-8-19(20,21)12-27)25-28(26-15)10-7-13-6-4-5-9-22-13/h4-6,9H,7-8,10-12H2,1-3H3
InChIKeyDQISJHBAMGDTAZ-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.00
Rot. Bonds4

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

5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-(2-pyridin-2-ylethyl)triazolo[4,5-d]pyrimidine (PubChem CID 71575750) has the molecular formula C19H23F2N7 and a molecular weight of 387.44 g/mol. Its IUPAC name is 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-(2-pyridin-2-ylethyl)triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-(2-pyridin-2-ylethyl)triazolo[4,5-d]pyrimidine
PubChem CID71575750
Molecular FormulaC19H23F2N7
Molecular Weight387.44 g/mol
Exact Mass387.20
IUPAC Name5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-(2-pyridin-2-ylethyl)triazolo[4,5-d]pyrimidine
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2nn(CCc3ccccn3)nc2n1
InChIInChI=1S/C19H23F2N7/c1-18(2,3)17-23-15-14(16(24-17)27-11-8-19(20,21)12-27)25-28(26-15)10-7-13-6-4-5-9-22-13/h4-6,9H,7-8,10-12H2,1-3H3
InChIKeyDQISJHBAMGDTAZ-UHFFFAOYSA-N
XLogP3.00
TPSA72.62 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-(2-pyridin-2-ylethyl)triazolo[4,5-d]pyrimidine?
The IUPAC name of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-(2-pyridin-2-ylethyl)triazolo[4,5-d]pyrimidine (CID 71575750) is 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-(2-pyridin-2-ylethyl)triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-(2-pyridin-2-ylethyl)triazolo[4,5-d]pyrimidine?
The canonical SMILES for 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-(2-pyridin-2-ylethyl)triazolo[4,5-d]pyrimidine is CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nn(CCc3ccccn3)nc2n1.
What is the InChIKey of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-(2-pyridin-2-ylethyl)triazolo[4,5-d]pyrimidine?
The InChIKey is DQISJHBAMGDTAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23F2N7/c1-18(2,3)17-23-15-14(16(24-17)27-11-8-19(20,21)12-27)25-28(26-15)10-7-13-6-4-5-9-22-13/h4-6,9H,7-8,10-12H2,1-3H3.
What are the key properties of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-(2-pyridin-2-ylethyl)triazolo[4,5-d]pyrimidine?
5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-(2-pyridin-2-ylethyl)triazolo[4,5-d]pyrimidine has a molecular weight of 387.44 g/mol, XLogP of 3.00, 4 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)-2-(2-pyridin-2-ylethyl)triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 71575750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).