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

C19H19Cl2N7 — CID 156805647

IUPAC6-(4-amino-4-ethylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
SMILESCCC1(N)CCN(c2nc(C#N)c3c(-c4cccc(Cl)c4Cl)[nH]nc3n2)CC1
InChIInChI=1S/C19H19Cl2N7/c1-2-19(23)6-8-28(9-7-19)18-24-13(10-22)14-16(26-27-17(14)25-18)11-4-3-5-12(20)15(11)21/h3-5H,2,6-9,23H2,1H3,(H,24,25,26,27)
InChIKeyNWLJHIIDYRFEIY-UHFFFAOYSA-N
MW416.32 g/mol
LogP3.91
Rot. Bonds3

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

6-(4-amino-4-ethylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile (PubChem CID 156805647) has the molecular formula C19H19Cl2N7 and a molecular weight of 416.32 g/mol. Its IUPAC name is 6-(4-amino-4-ethylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-(4-amino-4-ethylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
PubChem CID156805647
Molecular FormulaC19H19Cl2N7
Molecular Weight416.32 g/mol
Exact Mass415.11
IUPAC Name6-(4-amino-4-ethylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
SMILESCCC1(N)CCN(c2nc(C#N)c3c(-c4cccc(Cl)c4Cl)[nH]nc3n2)CC1
InChIInChI=1S/C19H19Cl2N7/c1-2-19(23)6-8-28(9-7-19)18-24-13(10-22)14-16(26-27-17(14)25-18)11-4-3-5-12(20)15(11)21/h3-5H,2,6-9,23H2,1H3,(H,24,25,26,27)
InChIKeyNWLJHIIDYRFEIY-UHFFFAOYSA-N
XLogP3.91
TPSA107.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-(2,3-dichlorophenyl)-1H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
CID 132166923
1-Tert-butyl-3-[(2,3-dichlorophenyl)methyl]pyrazolo[3,4-d]pyrimidin-4-amine
CID 24864846
3-(3,4-dichlorophenyl)-1-isopropyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 49850404
US10954243, Example 15
CID 153211342
4-(4-Chlorophenyl)-2-methyl-6-(4-methylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 42668108
3-[(2,3-Dichlorophenyl)methyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 71605584
3-[(2,3-Dichlorophenyl)-fluoromethyl]-1-propan-2-ylpyrazolo[3,4-d]pyrimidin-4-amine
CID 71605754
3-(3-chlorophenyl)-4-cyclopropyl-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
CID 132530625
3-(3-chlorophenyl)-4-(3,3-difluorocyclobutyl)-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
CID 134137686
3-(4-chlorophenyl)-4,6-diphenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
CID 134141244
6-(3-chlorophenyl)-3,4-diphenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
CID 134141319
3-(3-chlorophenyl)-4,6-diphenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
CID 134144969

Frequently Asked Questions

What is the IUPAC name of 6-(4-amino-4-ethylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The IUPAC name of 6-(4-amino-4-ethylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile (CID 156805647) is 6-(4-amino-4-ethylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile.
What is the SMILES notation for 6-(4-amino-4-ethylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The canonical SMILES for 6-(4-amino-4-ethylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile is CCC1(N)CCN(c2nc(C#N)c3c(-c4cccc(Cl)c4Cl)[nH]nc3n2)CC1.
What is the InChIKey of 6-(4-amino-4-ethylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The InChIKey is NWLJHIIDYRFEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N7/c1-2-19(23)6-8-28(9-7-19)18-24-13(10-22)14-16(26-27-17(14)25-18)11-4-3-5-12(20)15(11)21/h3-5H,2,6-9,23H2,1H3,(H,24,25,26,27).
What are the key properties of 6-(4-amino-4-ethylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
6-(4-amino-4-ethylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile has a molecular weight of 416.32 g/mol, XLogP of 3.91, 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-ethylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile is sourced from PubChem (CID 156805647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).