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

C19H21BrF2N6 — CID 71556694

IUPAC2-[(2-bromophenyl)methyl]-5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2nn(Cc3ccccc3Br)nc2n1
InChIInChI=1S/C19H21BrF2N6/c1-18(2,3)17-23-15-14(16(24-17)27-9-8-19(21,22)11-27)25-28(26-15)10-12-6-4-5-7-13(12)20/h4-7H,8-11H2,1-3H3
InChIKeyFYSUYVSHNBXDSD-UHFFFAOYSA-N
MW451.32 g/mol
LogP4.18
Rot. Bonds3

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

2-[(2-bromophenyl)methyl]-5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine (PubChem CID 71556694) has the molecular formula C19H21BrF2N6 and a molecular weight of 451.32 g/mol. Its IUPAC name is 2-[(2-bromophenyl)methyl]-5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name2-[(2-bromophenyl)methyl]-5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
PubChem CID71556694
Molecular FormulaC19H21BrF2N6
Molecular Weight451.32 g/mol
Exact Mass450.10
IUPAC Name2-[(2-bromophenyl)methyl]-5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine
SMILESCC(C)(C)c1nc(N2CCC(F)(F)C2)c2nn(Cc3ccccc3Br)nc2n1
InChIInChI=1S/C19H21BrF2N6/c1-18(2,3)17-23-15-14(16(24-17)27-9-8-19(21,22)11-27)25-28(26-15)10-12-6-4-5-7-13(12)20/h4-7H,8-11H2,1-3H3
InChIKeyFYSUYVSHNBXDSD-UHFFFAOYSA-N
XLogP4.18
TPSA59.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromophenyl)methyl]-5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine?
The IUPAC name of 2-[(2-bromophenyl)methyl]-5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine (CID 71556694) is 2-[(2-bromophenyl)methyl]-5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine.
What is the SMILES notation for 2-[(2-bromophenyl)methyl]-5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine?
The canonical SMILES for 2-[(2-bromophenyl)methyl]-5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine is CC(C)(C)c1nc(N2CCC(F)(F)C2)c2nn(Cc3ccccc3Br)nc2n1.
What is the InChIKey of 2-[(2-bromophenyl)methyl]-5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine?
The InChIKey is FYSUYVSHNBXDSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrF2N6/c1-18(2,3)17-23-15-14(16(24-17)27-9-8-19(21,22)11-27)25-28(26-15)10-12-6-4-5-7-13(12)20/h4-7H,8-11H2,1-3H3.
What are the key properties of 2-[(2-bromophenyl)methyl]-5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine?
2-[(2-bromophenyl)methyl]-5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine has a molecular weight of 451.32 g/mol, XLogP of 4.18, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromophenyl)methyl]-5-tert-butyl-7-(3,3-difluoropyrrolidin-1-yl)triazolo[4,5-d]pyrimidine is sourced from PubChem (CID 71556694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).