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

C23H19Cl2N7 — CID 156805770

IUPAC6-(4-amino-4-phenylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
SMILESN#Cc1nc(N2CCC(N)(c3ccccc3)CC2)nc2n[nH]c(-c3cccc(Cl)c3Cl)c12
InChIInChI=1S/C23H19Cl2N7/c24-16-8-4-7-15(19(16)25)20-18-17(13-26)28-22(29-21(18)31-30-20)32-11-9-23(27,10-12-32)14-5-2-1-3-6-14/h1-8H,9-12,27H2,(H,28,29,30,31)
InChIKeyYJBBKMSOJPWVQY-UHFFFAOYSA-N
MW464.36 g/mol
LogP4.65
Rot. Bonds3

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

6-(4-amino-4-phenylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile (PubChem CID 156805770) has the molecular formula C23H19Cl2N7 and a molecular weight of 464.36 g/mol. Its IUPAC name is 6-(4-amino-4-phenylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-(4-amino-4-phenylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
PubChem CID156805770
Molecular FormulaC23H19Cl2N7
Molecular Weight464.36 g/mol
Exact Mass463.11
IUPAC Name6-(4-amino-4-phenylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
SMILESN#Cc1nc(N2CCC(N)(c3ccccc3)CC2)nc2n[nH]c(-c3cccc(Cl)c3Cl)c12
InChIInChI=1S/C23H19Cl2N7/c24-16-8-4-7-15(19(16)25)20-18-17(13-26)28-22(29-21(18)31-30-20)32-11-9-23(27,10-12-32)14-5-2-1-3-6-14/h1-8H,9-12,27H2,(H,28,29,30,31)
InChIKeyYJBBKMSOJPWVQY-UHFFFAOYSA-N
XLogP4.65
TPSA107.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.36
LogP ≤ 54.65
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-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The IUPAC name of 6-(4-amino-4-phenylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile (CID 156805770) is 6-(4-amino-4-phenylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile.
What is the SMILES notation for 6-(4-amino-4-phenylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The canonical SMILES for 6-(4-amino-4-phenylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile is N#Cc1nc(N2CCC(N)(c3ccccc3)CC2)nc2n[nH]c(-c3cccc(Cl)c3Cl)c12.
What is the InChIKey of 6-(4-amino-4-phenylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The InChIKey is YJBBKMSOJPWVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2N7/c24-16-8-4-7-15(19(16)25)20-18-17(13-26)28-22(29-21(18)31-30-20)32-11-9-23(27,10-12-32)14-5-2-1-3-6-14/h1-8H,9-12,27H2,(H,28,29,30,31).
What are the key properties of 6-(4-amino-4-phenylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
6-(4-amino-4-phenylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile has a molecular weight of 464.36 g/mol, XLogP of 4.65, 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-phenylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile is sourced from PubChem (CID 156805770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).