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

C16H21F2N9 — CID 71576037

IUPAC5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[(3-methyltriazol-4-yl)methyl]triazolo[4,5-d]pyrimidine
SMILESCn1nncc1Cn1nc2nc(C(C)(C)C)nc(N3CCC(F)(F)C3)c2n1
InChIInChI=1S/C16H21F2N9/c1-15(2,3)14-20-12-11(13(21-14)26-6-5-16(17,18)9-26)22-27(23-12)8-10-7-19-24-25(10)4/h7H,5-6,8-9H2,1-4H3
InChIKeyAEWIMUOJKZZNED-UHFFFAOYSA-N
MW377.40 g/mol
LogP1.54
Rot. Bonds3

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

5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[(3-methyltriazol-4-yl)methyl]triazolo[4,5-d]pyrimidine (PubChem CID 71576037) has the molecular formula C16H21F2N9 and a molecular weight of 377.40 g/mol. Its IUPAC name is 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[(3-methyltriazol-4-yl)methyl]triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[(3-methyltriazol-4-yl)methyl]triazolo[4,5-d]pyrimidine
PubChem CID71576037
Molecular FormulaC16H21F2N9
Molecular Weight377.40 g/mol
Exact Mass377.19
IUPAC Name5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[(3-methyltriazol-4-yl)methyl]triazolo[4,5-d]pyrimidine
SMILESCn1nncc1Cn1nc2nc(C(C)(C)C)nc(N3CCC(F)(F)C3)c2n1
InChIInChI=1S/C16H21F2N9/c1-15(2,3)14-20-12-11(13(21-14)26-6-5-16(17,18)9-26)22-27(23-12)8-10-7-19-24-25(10)4/h7H,5-6,8-9H2,1-4H3
InChIKeyAEWIMUOJKZZNED-UHFFFAOYSA-N
XLogP1.54
TPSA90.44 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[(3-methyltriazol-4-yl)methyl]triazolo[4,5-d]pyrimidine?
The IUPAC name of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[(3-methyltriazol-4-yl)methyl]triazolo[4,5-d]pyrimidine (CID 71576037) is 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[(3-methyltriazol-4-yl)methyl]triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[(3-methyltriazol-4-yl)methyl]triazolo[4,5-d]pyrimidine?
The canonical SMILES for 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[(3-methyltriazol-4-yl)methyl]triazolo[4,5-d]pyrimidine is Cn1nncc1Cn1nc2nc(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-[(3-methyltriazol-4-yl)methyl]triazolo[4,5-d]pyrimidine?
The InChIKey is AEWIMUOJKZZNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N9/c1-15(2,3)14-20-12-11(13(21-14)26-6-5-16(17,18)9-26)22-27(23-12)8-10-7-19-24-25(10)4/h7H,5-6,8-9H2,1-4H3.
What are the key properties of 5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[(3-methyltriazol-4-yl)methyl]triazolo[4,5-d]pyrimidine?
5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)-2-[(3-methyltriazol-4-yl)methyl]triazolo[4,5-d]pyrimidine has a molecular weight of 377.40 g/mol, XLogP of 1.54, 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-[(3-methyltriazol-4-yl)methyl]triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 71576037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).