6-[4-amino-4-(2,2,2-trifluoroethyl)piperidin-1-yl]-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile

C13H13BrF3N7 — CID 166070614

IUPAC6-[4-amino-4-(2,2,2-trifluoroethyl)piperidin-1-yl]-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
SMILESN#Cc1nc(N2CCC(N)(CC(F)(F)F)CC2)nc2n[nH]c(Br)c12
InChIInChI=1S/C13H13BrF3N7/c14-9-8-7(5-18)20-11(21-10(8)23-22-9)24-3-1-12(19,2-4-24)6-13(15,16)17/h1-4,6,19H2,(H,20,21,22,23)
InChIKeyYVULJZLTLAJHOC-UHFFFAOYSA-N
MW404.19 g/mol
LogP2.24
Rot. Bonds2

About 6-[4-amino-4-(2,2,2-trifluoroethyl)piperidin-1-yl]-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile

6-[4-amino-4-(2,2,2-trifluoroethyl)piperidin-1-yl]-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile (PubChem CID 166070614) has the molecular formula C13H13BrF3N7 and a molecular weight of 404.19 g/mol. Its IUPAC name is 6-[4-amino-4-(2,2,2-trifluoroethyl)piperidin-1-yl]-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-[4-amino-4-(2,2,2-trifluoroethyl)piperidin-1-yl]-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
PubChem CID166070614
Molecular FormulaC13H13BrF3N7
Molecular Weight404.19 g/mol
Exact Mass403.04
IUPAC Name6-[4-amino-4-(2,2,2-trifluoroethyl)piperidin-1-yl]-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
SMILESN#Cc1nc(N2CCC(N)(CC(F)(F)F)CC2)nc2n[nH]c(Br)c12
InChIInChI=1S/C13H13BrF3N7/c14-9-8-7(5-18)20-11(21-10(8)23-22-9)24-3-1-12(19,2-4-24)6-13(15,16)17/h1-4,6,19H2,(H,20,21,22,23)
InChIKeyYVULJZLTLAJHOC-UHFFFAOYSA-N
XLogP2.24
TPSA107.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.19
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-4-(2,2,2-trifluoroethyl)piperidin-1-yl]-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The IUPAC name of 6-[4-amino-4-(2,2,2-trifluoroethyl)piperidin-1-yl]-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile (CID 166070614) is 6-[4-amino-4-(2,2,2-trifluoroethyl)piperidin-1-yl]-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile.
What is the SMILES notation for 6-[4-amino-4-(2,2,2-trifluoroethyl)piperidin-1-yl]-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The canonical SMILES for 6-[4-amino-4-(2,2,2-trifluoroethyl)piperidin-1-yl]-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile is N#Cc1nc(N2CCC(N)(CC(F)(F)F)CC2)nc2n[nH]c(Br)c12.
What is the InChIKey of 6-[4-amino-4-(2,2,2-trifluoroethyl)piperidin-1-yl]-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The InChIKey is YVULJZLTLAJHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3N7/c14-9-8-7(5-18)20-11(21-10(8)23-22-9)24-3-1-12(19,2-4-24)6-13(15,16)17/h1-4,6,19H2,(H,20,21,22,23).
What are the key properties of 6-[4-amino-4-(2,2,2-trifluoroethyl)piperidin-1-yl]-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
6-[4-amino-4-(2,2,2-trifluoroethyl)piperidin-1-yl]-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile has a molecular weight of 404.19 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-amino-4-(2,2,2-trifluoroethyl)piperidin-1-yl]-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile is sourced from PubChem (CID 166070614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).