3-bromo-1-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine

C14H18BrF3N6 — CID 133486797

IUPAC3-bromo-1-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1nc(Br)c2c(NCC3CCN(CC(F)(F)F)CC3)ncnc21
InChIInChI=1S/C14H18BrF3N6/c1-23-13-10(11(15)22-23)12(20-8-21-13)19-6-9-2-4-24(5-3-9)7-14(16,17)18/h8-9H,2-7H2,1H3,(H,19,20,21)
InChIKeyZHRJHMXOEQKSGJ-UHFFFAOYSA-N
MW407.24 g/mol
LogP2.81
Rot. Bonds4

About 3-bromo-1-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine

3-bromo-1-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 133486797) has the molecular formula C14H18BrF3N6 and a molecular weight of 407.24 g/mol. Its IUPAC name is 3-bromo-1-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name3-bromo-1-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID133486797
Molecular FormulaC14H18BrF3N6
Molecular Weight407.24 g/mol
Exact Mass406.07
IUPAC Name3-bromo-1-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCn1nc(Br)c2c(NCC3CCN(CC(F)(F)F)CC3)ncnc21
InChIInChI=1S/C14H18BrF3N6/c1-23-13-10(11(15)22-23)12(20-8-21-13)19-6-9-2-4-24(5-3-9)7-14(16,17)18/h8-9H,2-7H2,1H3,(H,19,20,21)
InChIKeyZHRJHMXOEQKSGJ-UHFFFAOYSA-N
XLogP2.81
TPSA58.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.24
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 3-bromo-1-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine (CID 133486797) is 3-bromo-1-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 3-bromo-1-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 3-bromo-1-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine is Cn1nc(Br)c2c(NCC3CCN(CC(F)(F)F)CC3)ncnc21.
What is the InChIKey of 3-bromo-1-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is ZHRJHMXOEQKSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrF3N6/c1-23-13-10(11(15)22-23)12(20-8-21-13)19-6-9-2-4-24(5-3-9)7-14(16,17)18/h8-9H,2-7H2,1H3,(H,19,20,21).
What are the key properties of 3-bromo-1-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine?
3-bromo-1-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 407.24 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-methyl-N-[[1-(2,2,2-trifluoroethyl)piperidin-4-yl]methyl]pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 133486797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).