5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazolo[4,5-d]pyrimidine

C17H23F2N9 — CID 71576038

IUPAC5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazolo[4,5-d]pyrimidine
SMILESCc1nnc(Cn2nc3nc(C(C)(C)C)nc(N4CCC(F)(F)C4)c3n2)n1C
InChIInChI=1S/C17H23F2N9/c1-10-22-23-11(26(10)5)8-28-24-12-13(25-28)20-15(16(2,3)4)21-14(12)27-7-6-17(18,19)9-27/h6-9H2,1-5H3
InChIKeyJHSFDYNTPNKGNE-UHFFFAOYSA-N
MW391.43 g/mol
LogP1.85
Rot. Bonds3

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

5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazolo[4,5-d]pyrimidine (PubChem CID 71576038) has the molecular formula C17H23F2N9 and a molecular weight of 391.43 g/mol. Its IUPAC name is 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazolo[4,5-d]pyrimidine
PubChem CID71576038
Molecular FormulaC17H23F2N9
Molecular Weight391.43 g/mol
Exact Mass391.20
IUPAC Name5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazolo[4,5-d]pyrimidine
SMILESCc1nnc(Cn2nc3nc(C(C)(C)C)nc(N4CCC(F)(F)C4)c3n2)n1C
InChIInChI=1S/C17H23F2N9/c1-10-22-23-11(26(10)5)8-28-24-12-13(25-28)20-15(16(2,3)4)21-14(12)27-7-6-17(18,19)9-27/h6-9H2,1-5H3
InChIKeyJHSFDYNTPNKGNE-UHFFFAOYSA-N
XLogP1.85
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazolo[4,5-d]pyrimidine with MolForge

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Related Compounds

US9593123, Example 26
CID 117941906
US9593123, Example 5
CID 117941993
6-tert-Butyl-4-(3,3-difluoro-pyrrolidin-1-yl)-1-(3-methyl-3H-[1,2,3]triazol-4-ylmethyl)-1H-pyrazolo[3,4-d]pyrimidine
CID 85468857
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-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
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 67
CID 117941510
US9593123, Example 76
CID 117941599
US9593123, Example 73
CID 117941979

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazolo[4,5-d]pyrimidine?
The IUPAC name of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazolo[4,5-d]pyrimidine (CID 71576038) is 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazolo[4,5-d]pyrimidine?
The canonical SMILES for 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazolo[4,5-d]pyrimidine is Cc1nnc(Cn2nc3nc(C(C)(C)C)nc(N4CCC(F)(F)C4)c3n2)n1C.
What is the InChIKey of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazolo[4,5-d]pyrimidine?
The InChIKey is JHSFDYNTPNKGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N9/c1-10-22-23-11(26(10)5)8-28-24-12-13(25-28)20-15(16(2,3)4)21-14(12)27-7-6-17(18,19)9-27/h6-9H2,1-5H3.
What are the key properties of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazolo[4,5-d]pyrimidine?
5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazolo[4,5-d]pyrimidine has a molecular weight of 391.43 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 71576038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).