6-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile

C19H17Cl2N7 — CID 166652865

IUPAC6-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
SMILESN#Cc1nc(N2C3CCC2CC(N)C3)nc2n[nH]c(-c3cccc(Cl)c3Cl)c12
InChIInChI=1S/C19H17Cl2N7/c20-13-3-1-2-12(16(13)21)17-15-14(8-22)24-19(25-18(15)27-26-17)28-10-4-5-11(28)7-9(23)6-10/h1-3,9-11H,4-7,23H2,(H,24,25,26,27)
InChIKeyYCEIBCVYRDHXHB-UHFFFAOYSA-N
MW414.30 g/mol
LogP3.66
Rot. Bonds2

About 6-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile

6-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile (PubChem CID 166652865) has the molecular formula C19H17Cl2N7 and a molecular weight of 414.30 g/mol. Its IUPAC name is 6-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
PubChem CID166652865
Molecular FormulaC19H17Cl2N7
Molecular Weight414.30 g/mol
Exact Mass413.09
IUPAC Name6-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
SMILESN#Cc1nc(N2C3CCC2CC(N)C3)nc2n[nH]c(-c3cccc(Cl)c3Cl)c12
InChIInChI=1S/C19H17Cl2N7/c20-13-3-1-2-12(16(13)21)17-15-14(8-22)24-19(25-18(15)27-26-17)28-10-4-5-11(28)7-9(23)6-10/h1-3,9-11H,4-7,23H2,(H,24,25,26,27)
InChIKeyYCEIBCVYRDHXHB-UHFFFAOYSA-N
XLogP3.66
TPSA107.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The IUPAC name of 6-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile (CID 166652865) is 6-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile.
What is the SMILES notation for 6-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The canonical SMILES for 6-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile is N#Cc1nc(N2C3CCC2CC(N)C3)nc2n[nH]c(-c3cccc(Cl)c3Cl)c12.
What is the InChIKey of 6-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The InChIKey is YCEIBCVYRDHXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2N7/c20-13-3-1-2-12(16(13)21)17-15-14(8-22)24-19(25-18(15)27-26-17)28-10-4-5-11(28)7-9(23)6-10/h1-3,9-11H,4-7,23H2,(H,24,25,26,27).
What are the key properties of 6-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
6-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile has a molecular weight of 414.30 g/mol, XLogP of 3.66, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile is sourced from PubChem (CID 166652865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).