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

C15H20F2N10 — CID 71575911

IUPAC5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidine
SMILESCn1nnnc1Cn1nc2nc(C(C)(C)C)nc(N3CCC(F)(F)C3)c2n1
InChIInChI=1S/C15H20F2N10/c1-14(2,3)13-18-11-10(12(19-13)26-6-5-15(16,17)8-26)21-27(22-11)7-9-20-23-24-25(9)4/h5-8H2,1-4H3
InChIKeyRAKFAZHLEUZTKF-UHFFFAOYSA-N
MW378.39 g/mol
LogP0.94
Rot. Bonds3

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

5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidine (PubChem CID 71575911) has the molecular formula C15H20F2N10 and a molecular weight of 378.39 g/mol. Its IUPAC name is 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidine
PubChem CID71575911
Molecular FormulaC15H20F2N10
Molecular Weight378.39 g/mol
Exact Mass378.18
IUPAC Name5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidine
SMILESCn1nnnc1Cn1nc2nc(C(C)(C)C)nc(N3CCC(F)(F)C3)c2n1
InChIInChI=1S/C15H20F2N10/c1-14(2,3)13-18-11-10(12(19-13)26-6-5-15(16,17)8-26)21-27(22-11)7-9-20-23-24-25(9)4/h5-8H2,1-4H3
InChIKeyRAKFAZHLEUZTKF-UHFFFAOYSA-N
XLogP0.94
TPSA103.33 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.39
LogP ≤ 50.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Related Compounds

US9593123, Example 26
CID 117941906
US9593123, Example 5
CID 117941993
Vicasinabin
CID 86296048
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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidine?
The IUPAC name of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidine (CID 71575911) is 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidine?
The canonical SMILES for 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidine is Cn1nnnc1Cn1nc2nc(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-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidine?
The InChIKey is RAKFAZHLEUZTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20F2N10/c1-14(2,3)13-18-11-10(12(19-13)26-6-5-15(16,17)8-26)21-27(22-11)7-9-20-23-24-25(9)4/h5-8H2,1-4H3.
What are the key properties of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidine?
5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidine has a molecular weight of 378.39 g/mol, XLogP of 0.94, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[(1-methyltetrazol-5-yl)methyl]triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 71575911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).