1-[4-[[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone

C14H16BrF3N6O — CID 133346960

IUPAC1-[4-[[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESCn1nc(Br)c2c(NCC3CCN(C(=O)C(F)(F)F)CC3)ncnc21
InChIInChI=1S/C14H16BrF3N6O/c1-23-12-9(10(15)22-23)11(20-7-21-12)19-6-8-2-4-24(5-3-8)13(25)14(16,17)18/h7-8H,2-6H2,1H3,(H,19,20,21)
InChIKeyCXUWVWUXRQDPTB-UHFFFAOYSA-N
MW421.22 g/mol
LogP2.34
Rot. Bonds3

About 1-[4-[[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone

1-[4-[[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 133346960) has the molecular formula C14H16BrF3N6O and a molecular weight of 421.22 g/mol. Its IUPAC name is 1-[4-[[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[4-[[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone
PubChem CID133346960
Molecular FormulaC14H16BrF3N6O
Molecular Weight421.22 g/mol
Exact Mass420.05
IUPAC Name1-[4-[[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone
SMILESCn1nc(Br)c2c(NCC3CCN(C(=O)C(F)(F)F)CC3)ncnc21
InChIInChI=1S/C14H16BrF3N6O/c1-23-12-9(10(15)22-23)11(20-7-21-12)19-6-8-2-4-24(5-3-8)13(25)14(16,17)18/h7-8H,2-6H2,1H3,(H,19,20,21)
InChIKeyCXUWVWUXRQDPTB-UHFFFAOYSA-N
XLogP2.34
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.22
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[4-[[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone (CID 133346960) is 1-[4-[[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[4-[[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[4-[[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone is Cn1nc(Br)c2c(NCC3CCN(C(=O)C(F)(F)F)CC3)ncnc21.
What is the InChIKey of 1-[4-[[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is CXUWVWUXRQDPTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrF3N6O/c1-23-12-9(10(15)22-23)11(20-7-21-12)19-6-8-2-4-24(5-3-8)13(25)14(16,17)18/h7-8H,2-6H2,1H3,(H,19,20,21).
What are the key properties of 1-[4-[[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone?
1-[4-[[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 421.22 g/mol, XLogP of 2.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(3-bromo-1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]piperidin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 133346960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).