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

C13H14BrF2N7 — CID 166070714

IUPAC6-[4-amino-4-(2,2-difluoroethyl)piperidin-1-yl]-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
SMILESN#Cc1nc(N2CCC(N)(CC(F)F)CC2)nc2n[nH]c(Br)c12
InChIInChI=1S/C13H14BrF2N7/c14-10-9-7(6-17)19-12(20-11(9)22-21-10)23-3-1-13(18,2-4-23)5-8(15)16/h8H,1-5,18H2,(H,19,20,21,22)
InChIKeyOTHQFTUNAWQNCW-UHFFFAOYSA-N
MW386.20 g/mol
LogP1.94
Rot. Bonds3

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

6-[4-amino-4-(2,2-difluoroethyl)piperidin-1-yl]-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile (PubChem CID 166070714) has the molecular formula C13H14BrF2N7 and a molecular weight of 386.20 g/mol. Its IUPAC name is 6-[4-amino-4-(2,2-difluoroethyl)piperidin-1-yl]-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-[4-amino-4-(2,2-difluoroethyl)piperidin-1-yl]-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
PubChem CID166070714
Molecular FormulaC13H14BrF2N7
Molecular Weight386.20 g/mol
Exact Mass385.05
IUPAC Name6-[4-amino-4-(2,2-difluoroethyl)piperidin-1-yl]-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
SMILESN#Cc1nc(N2CCC(N)(CC(F)F)CC2)nc2n[nH]c(Br)c12
InChIInChI=1S/C13H14BrF2N7/c14-10-9-7(6-17)19-12(20-11(9)22-21-10)23-3-1-13(18,2-4-23)5-8(15)16/h8H,1-5,18H2,(H,19,20,21,22)
InChIKeyOTHQFTUNAWQNCW-UHFFFAOYSA-N
XLogP1.94
TPSA107.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.20
LogP ≤ 51.94
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-difluoroethyl)piperidin-1-yl]-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The IUPAC name of 6-[4-amino-4-(2,2-difluoroethyl)piperidin-1-yl]-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile (CID 166070714) is 6-[4-amino-4-(2,2-difluoroethyl)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-difluoroethyl)piperidin-1-yl]-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The canonical SMILES for 6-[4-amino-4-(2,2-difluoroethyl)piperidin-1-yl]-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile is N#Cc1nc(N2CCC(N)(CC(F)F)CC2)nc2n[nH]c(Br)c12.
What is the InChIKey of 6-[4-amino-4-(2,2-difluoroethyl)piperidin-1-yl]-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The InChIKey is OTHQFTUNAWQNCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrF2N7/c14-10-9-7(6-17)19-12(20-11(9)22-21-10)23-3-1-13(18,2-4-23)5-8(15)16/h8H,1-5,18H2,(H,19,20,21,22).
What are the key properties of 6-[4-amino-4-(2,2-difluoroethyl)piperidin-1-yl]-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
6-[4-amino-4-(2,2-difluoroethyl)piperidin-1-yl]-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile has a molecular weight of 386.20 g/mol, XLogP of 1.94, 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-(2,2-difluoroethyl)piperidin-1-yl]-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile is sourced from PubChem (CID 166070714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).