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

C13H13BrF3N7 — CID 175339049

IUPAC6-[4-amino-4-(1,2,2-trifluoroethyl)piperidin-1-yl]-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
SMILESN#Cc1nc(N2CCC(N)(C(F)C(F)F)CC2)nc2n[nH]c(Br)c12
InChIInChI=1S/C13H13BrF3N7/c14-9-7-6(5-18)20-12(21-11(7)23-22-9)24-3-1-13(19,2-4-24)8(15)10(16)17/h8,10H,1-4,19H2,(H,20,21,22,23)
InChIKeyRFNNKVNMKZHDMI-UHFFFAOYSA-N
MW404.19 g/mol
LogP1.89
Rot. Bonds3

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

6-[4-amino-4-(1,2,2-trifluoroethyl)piperidin-1-yl]-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile (PubChem CID 175339049) has the molecular formula C13H13BrF3N7 and a molecular weight of 404.19 g/mol. Its IUPAC name is 6-[4-amino-4-(1,2,2-trifluoroethyl)piperidin-1-yl]-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-[4-amino-4-(1,2,2-trifluoroethyl)piperidin-1-yl]-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
PubChem CID175339049
Molecular FormulaC13H13BrF3N7
Molecular Weight404.19 g/mol
Exact Mass403.04
IUPAC Name6-[4-amino-4-(1,2,2-trifluoroethyl)piperidin-1-yl]-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
SMILESN#Cc1nc(N2CCC(N)(C(F)C(F)F)CC2)nc2n[nH]c(Br)c12
InChIInChI=1S/C13H13BrF3N7/c14-9-7-6(5-18)20-12(21-11(7)23-22-9)24-3-1-13(19,2-4-24)8(15)10(16)17/h8,10H,1-4,19H2,(H,20,21,22,23)
InChIKeyRFNNKVNMKZHDMI-UHFFFAOYSA-N
XLogP1.89
TPSA107.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.19
LogP ≤ 51.89
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-(1,2,2-trifluoroethyl)piperidin-1-yl]-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The IUPAC name of 6-[4-amino-4-(1,2,2-trifluoroethyl)piperidin-1-yl]-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile (CID 175339049) is 6-[4-amino-4-(1,2,2-trifluoroethyl)piperidin-1-yl]-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile.
What is the SMILES notation for 6-[4-amino-4-(1,2,2-trifluoroethyl)piperidin-1-yl]-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The canonical SMILES for 6-[4-amino-4-(1,2,2-trifluoroethyl)piperidin-1-yl]-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile is N#Cc1nc(N2CCC(N)(C(F)C(F)F)CC2)nc2n[nH]c(Br)c12.
What is the InChIKey of 6-[4-amino-4-(1,2,2-trifluoroethyl)piperidin-1-yl]-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The InChIKey is RFNNKVNMKZHDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF3N7/c14-9-7-6(5-18)20-12(21-11(7)23-22-9)24-3-1-13(19,2-4-24)8(15)10(16)17/h8,10H,1-4,19H2,(H,20,21,22,23).
What are the key properties of 6-[4-amino-4-(1,2,2-trifluoroethyl)piperidin-1-yl]-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
6-[4-amino-4-(1,2,2-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 1.89, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-amino-4-(1,2,2-trifluoroethyl)piperidin-1-yl]-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile is sourced from PubChem (CID 175339049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).