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

C17H23F2N9 — CID 71576112

IUPAC5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazolo[4,5-d]pyrimidine
SMILESCc1nc(Cn2nc3nc(C(C)(C)C)nc(N4CCC(F)(F)C4)c3n2)n(C)n1
InChIInChI=1S/C17H23F2N9/c1-10-20-11(26(5)23-10)8-28-24-12-13(25-28)21-15(16(2,3)4)22-14(12)27-7-6-17(18,19)9-27/h6-9H2,1-5H3
InChIKeyTZVOVMGECJRKEO-UHFFFAOYSA-N
MW391.43 g/mol
LogP1.85
Rot. Bonds3

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

5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazolo[4,5-d]pyrimidine (PubChem CID 71576112) 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-[(2,5-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-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazolo[4,5-d]pyrimidine
PubChem CID71576112
Molecular FormulaC17H23F2N9
Molecular Weight391.43 g/mol
Exact Mass391.20
IUPAC Name5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazolo[4,5-d]pyrimidine
SMILESCc1nc(Cn2nc3nc(C(C)(C)C)nc(N4CCC(F)(F)C4)c3n2)n(C)n1
InChIInChI=1S/C17H23F2N9/c1-10-20-11(26(5)23-10)8-28-24-12-13(25-28)21-15(16(2,3)4)22-14(12)27-7-6-17(18,19)9-27/h6-9H2,1-5H3
InChIKeyTZVOVMGECJRKEO-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-[(2,5-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-[(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
US9593123, Example 65
CID 117951571

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[(2,5-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-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazolo[4,5-d]pyrimidine (CID 71576112) is 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[(2,5-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-[(2,5-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-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazolo[4,5-d]pyrimidine is Cc1nc(Cn2nc3nc(C(C)(C)C)nc(N4CCC(F)(F)C4)c3n2)n(C)n1.
What is the InChIKey of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazolo[4,5-d]pyrimidine?
The InChIKey is TZVOVMGECJRKEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23F2N9/c1-10-20-11(26(5)23-10)8-28-24-12-13(25-28)21-15(16(2,3)4)22-14(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-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazolo[4,5-d]pyrimidine?
5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[(2,5-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-[(2,5-dimethyl-1,2,4-triazol-3-yl)methyl]triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 71576112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).