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

C23H18Cl3N7 — CID 156805637

IUPAC6-[4-amino-4-(2-chlorophenyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
SMILESN#Cc1nc(N2CCC(N)(c3ccccc3Cl)CC2)nc2n[nH]c(-c3cccc(Cl)c3Cl)c12
InChIInChI=1S/C23H18Cl3N7/c24-15-6-2-1-5-14(15)23(28)8-10-33(11-9-23)22-29-17(12-27)18-20(31-32-21(18)30-22)13-4-3-7-16(25)19(13)26/h1-7H,8-11,28H2,(H,29,30,31,32)
InChIKeyKYQDXWCSXYZCIG-UHFFFAOYSA-N
MW498.81 g/mol
LogP5.31
Rot. Bonds3

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

6-[4-amino-4-(2-chlorophenyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile (PubChem CID 156805637) has the molecular formula C23H18Cl3N7 and a molecular weight of 498.81 g/mol. Its IUPAC name is 6-[4-amino-4-(2-chlorophenyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile.

Molecular Properties

Compound Name6-[4-amino-4-(2-chlorophenyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
PubChem CID156805637
Molecular FormulaC23H18Cl3N7
Molecular Weight498.81 g/mol
Exact Mass497.07
IUPAC Name6-[4-amino-4-(2-chlorophenyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile
SMILESN#Cc1nc(N2CCC(N)(c3ccccc3Cl)CC2)nc2n[nH]c(-c3cccc(Cl)c3Cl)c12
InChIInChI=1S/C23H18Cl3N7/c24-15-6-2-1-5-14(15)23(28)8-10-33(11-9-23)22-29-17(12-27)18-20(31-32-21(18)30-22)13-4-3-7-16(25)19(13)26/h1-7H,8-11,28H2,(H,29,30,31,32)
InChIKeyKYQDXWCSXYZCIG-UHFFFAOYSA-N
XLogP5.31
TPSA107.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.81
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6-[4-amino-4-(2-chlorophenyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile with MolForge

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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
US10954243, Example 15
CID 153211342
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
3-(3-chlorophenyl)-4-(3,3-difluorocyclobutyl)-6-(3-fluorophenyl)-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
CID 134151206
3-(3-chloro-4-fluorophenyl)-4-cyclopropyl-6-phenyl-2H-pyrazolo[3,4-b]pyridine-5-carbonitrile
CID 134151933
US10280171, Example 58
CID 132176113
US10954243, Example 14
CID 149237022

Frequently Asked Questions

What is the IUPAC name of 6-[4-amino-4-(2-chlorophenyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The IUPAC name of 6-[4-amino-4-(2-chlorophenyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile (CID 156805637) is 6-[4-amino-4-(2-chlorophenyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile.
What is the SMILES notation for 6-[4-amino-4-(2-chlorophenyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The canonical SMILES for 6-[4-amino-4-(2-chlorophenyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile is N#Cc1nc(N2CCC(N)(c3ccccc3Cl)CC2)nc2n[nH]c(-c3cccc(Cl)c3Cl)c12.
What is the InChIKey of 6-[4-amino-4-(2-chlorophenyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
The InChIKey is KYQDXWCSXYZCIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18Cl3N7/c24-15-6-2-1-5-14(15)23(28)8-10-33(11-9-23)22-29-17(12-27)18-20(31-32-21(18)30-22)13-4-3-7-16(25)19(13)26/h1-7H,8-11,28H2,(H,29,30,31,32).
What are the key properties of 6-[4-amino-4-(2-chlorophenyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile?
6-[4-amino-4-(2-chlorophenyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile has a molecular weight of 498.81 g/mol, XLogP of 5.31, 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-chlorophenyl)piperidin-1-yl]-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carbonitrile is sourced from PubChem (CID 156805637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).