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

C15H22F2N6O — CID 71558204

IUPAC5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-(2-methoxyethyl)triazolo[4,5-d]pyrimidine
SMILESCOCCn1nnc2c(N3CCC(F)(F)C3)nc(C(C)(C)C)nc21
InChIInChI=1S/C15H22F2N6O/c1-14(2,3)13-18-11(22-6-5-15(16,17)9-22)10-12(19-13)23(21-20-10)7-8-24-4/h5-9H2,1-4H3
InChIKeyIEPASGQCACIEGR-UHFFFAOYSA-N
MW340.38 g/mol
LogP2.01
Rot. Bonds4

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

5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-(2-methoxyethyl)triazolo[4,5-d]pyrimidine (PubChem CID 71558204) has the molecular formula C15H22F2N6O and a molecular weight of 340.38 g/mol. Its IUPAC name is 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-(2-methoxyethyl)triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-(2-methoxyethyl)triazolo[4,5-d]pyrimidine
PubChem CID71558204
Molecular FormulaC15H22F2N6O
Molecular Weight340.38 g/mol
Exact Mass340.18
IUPAC Name5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-(2-methoxyethyl)triazolo[4,5-d]pyrimidine
SMILESCOCCn1nnc2c(N3CCC(F)(F)C3)nc(C(C)(C)C)nc21
InChIInChI=1S/C15H22F2N6O/c1-14(2,3)13-18-11(22-6-5-15(16,17)9-22)10-12(19-13)23(21-20-10)7-8-24-4/h5-9H2,1-4H3
InChIKeyIEPASGQCACIEGR-UHFFFAOYSA-N
XLogP2.01
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

Vicasinabin
CID 86296048
N',N'-dimethyl-N-[3-(oxan-2-ylmethyl)-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-yl]ethane-1,2-diamine
CID 70690956
3-[[(2R)-oxolan-2-yl]methyl]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine
CID 70695146
2-Tert-butyl-9-(2-methoxyethyl)-6-(3,3,4,4-tetrafluoropyrrolidin-1-yl)purine
CID 86764380
2-Tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-(oxolan-3-yl)purine
CID 86764919
2-Tert-butyl-6-(3,3-difluoropyrrolidin-1-yl)-9-(2-methoxyethyl)purine
CID 86765030
6-(3,3-Difluoropyrrolidin-1-yl)-2-(2,2-dimethylpropoxy)-9-[(1-methyltetrazol-5-yl)methyl]purine
CID 117687414
US9593123, Example 75
CID 117941449
US9593123, Example 76
CID 117941599
US9593123, Example 73
CID 117941979
US9593123, Example 65
CID 117951571
N-(1-methoxypropan-2-yl)-3-[[(2R)-oxolan-2-yl]methyl]-5-(trifluoromethyl)triazolo[4,5-d]pyrimidin-7-amine
CID 70684652

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-(2-methoxyethyl)triazolo[4,5-d]pyrimidine?
The IUPAC name of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-(2-methoxyethyl)triazolo[4,5-d]pyrimidine (CID 71558204) is 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-(2-methoxyethyl)triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-(2-methoxyethyl)triazolo[4,5-d]pyrimidine?
The canonical SMILES for 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-(2-methoxyethyl)triazolo[4,5-d]pyrimidine is COCCn1nnc2c(N3CCC(F)(F)C3)nc(C(C)(C)C)nc21.
What is the InChIKey of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-(2-methoxyethyl)triazolo[4,5-d]pyrimidine?
The InChIKey is IEPASGQCACIEGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22F2N6O/c1-14(2,3)13-18-11(22-6-5-15(16,17)9-22)10-12(19-13)23(21-20-10)7-8-24-4/h5-9H2,1-4H3.
What are the key properties of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-(2-methoxyethyl)triazolo[4,5-d]pyrimidine?
5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-3-(2-methoxyethyl)triazolo[4,5-d]pyrimidine has a molecular weight of 340.38 g/mol, XLogP of 2.01, 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)-3-(2-methoxyethyl)triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 71558204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).