3-bromo-1-methyl-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine

C13H16BrF3N6 — CID 133431506

IUPAC3-bromo-1-methyl-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine
SMILESCC1CN(c2ncnc3c2c(Br)nn3C)CCN1CC(F)(F)F
InChIInChI=1S/C13H16BrF3N6/c1-8-5-22(3-4-23(8)6-13(15,16)17)12-9-10(14)20-21(2)11(9)18-7-19-12/h7-8H,3-6H2,1-2H3
InChIKeyAGYGQLDCGYLMHN-UHFFFAOYSA-N
MW393.21 g/mol
LogP2.20
Rot. Bonds2

About 3-bromo-1-methyl-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine

3-bromo-1-methyl-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine (PubChem CID 133431506) has the molecular formula C13H16BrF3N6 and a molecular weight of 393.21 g/mol. Its IUPAC name is 3-bromo-1-methyl-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine.

Molecular Properties

Compound Name3-bromo-1-methyl-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine
PubChem CID133431506
Molecular FormulaC13H16BrF3N6
Molecular Weight393.21 g/mol
Exact Mass392.06
IUPAC Name3-bromo-1-methyl-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine
SMILESCC1CN(c2ncnc3c2c(Br)nn3C)CCN1CC(F)(F)F
InChIInChI=1S/C13H16BrF3N6/c1-8-5-22(3-4-23(8)6-13(15,16)17)12-9-10(14)20-21(2)11(9)18-7-19-12/h7-8H,3-6H2,1-2H3
InChIKeyAGYGQLDCGYLMHN-UHFFFAOYSA-N
XLogP2.20
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.21
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-methyl-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine?
The IUPAC name of 3-bromo-1-methyl-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine (CID 133431506) is 3-bromo-1-methyl-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine.
What is the SMILES notation for 3-bromo-1-methyl-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine?
The canonical SMILES for 3-bromo-1-methyl-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine is CC1CN(c2ncnc3c2c(Br)nn3C)CCN1CC(F)(F)F.
What is the InChIKey of 3-bromo-1-methyl-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine?
The InChIKey is AGYGQLDCGYLMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrF3N6/c1-8-5-22(3-4-23(8)6-13(15,16)17)12-9-10(14)20-21(2)11(9)18-7-19-12/h7-8H,3-6H2,1-2H3.
What are the key properties of 3-bromo-1-methyl-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine?
3-bromo-1-methyl-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine has a molecular weight of 393.21 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-methyl-4-[3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[5,4-d]pyrimidine is sourced from PubChem (CID 133431506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).