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

C17H16BrN7 — CID 166070735

IUPAC6-(4-amino-4-phenylpiperidin-1-yl)-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
SMILESN#Cc1nc(N2CCC(N)(c3ccccc3)CC2)nc2n[nH]c(Br)c12
InChIInChI=1S/C17H16BrN7/c18-14-13-12(10-19)21-16(22-15(13)24-23-14)25-8-6-17(20,7-9-25)11-4-2-1-3-5-11/h1-5H,6-9,20H2,(H,21,22,23,24)
InChIKeyQXHMSHDNYOIDKG-UHFFFAOYSA-N
MW398.27 g/mol
LogP2.44
Rot. Bonds2

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

6-(4-amino-4-phenylpiperidin-1-yl)-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile (PubChem CID 166070735) has the molecular formula C17H16BrN7 and a molecular weight of 398.27 g/mol. Its IUPAC name is 6-(4-amino-4-phenylpiperidin-1-yl)-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-(4-amino-4-phenylpiperidin-1-yl)-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
PubChem CID166070735
Molecular FormulaC17H16BrN7
Molecular Weight398.27 g/mol
Exact Mass397.07
IUPAC Name6-(4-amino-4-phenylpiperidin-1-yl)-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
SMILESN#Cc1nc(N2CCC(N)(c3ccccc3)CC2)nc2n[nH]c(Br)c12
InChIInChI=1S/C17H16BrN7/c18-14-13-12(10-19)21-16(22-15(13)24-23-14)25-8-6-17(20,7-9-25)11-4-2-1-3-5-11/h1-5H,6-9,20H2,(H,21,22,23,24)
InChIKeyQXHMSHDNYOIDKG-UHFFFAOYSA-N
XLogP2.44
TPSA107.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.27
LogP ≤ 52.44
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-phenylpiperidin-1-yl)-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The IUPAC name of 6-(4-amino-4-phenylpiperidin-1-yl)-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile (CID 166070735) is 6-(4-amino-4-phenylpiperidin-1-yl)-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile.
What is the SMILES notation for 6-(4-amino-4-phenylpiperidin-1-yl)-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The canonical SMILES for 6-(4-amino-4-phenylpiperidin-1-yl)-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile is N#Cc1nc(N2CCC(N)(c3ccccc3)CC2)nc2n[nH]c(Br)c12.
What is the InChIKey of 6-(4-amino-4-phenylpiperidin-1-yl)-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The InChIKey is QXHMSHDNYOIDKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16BrN7/c18-14-13-12(10-19)21-16(22-15(13)24-23-14)25-8-6-17(20,7-9-25)11-4-2-1-3-5-11/h1-5H,6-9,20H2,(H,21,22,23,24).
What are the key properties of 6-(4-amino-4-phenylpiperidin-1-yl)-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
6-(4-amino-4-phenylpiperidin-1-yl)-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile has a molecular weight of 398.27 g/mol, XLogP of 2.44, 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-phenylpiperidin-1-yl)-3-bromo-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile is sourced from PubChem (CID 166070735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).