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

C23H20Cl2N6O2 — CID 156805716

IUPAC6-(4-amino-4-phenylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxylic acid
SMILESNC1(c2ccccc2)CCN(c2nc(C(=O)O)c3c(-c4cccc(Cl)c4Cl)[nH]nc3n2)CC1
InChIInChI=1S/C23H20Cl2N6O2/c24-15-8-4-7-14(17(15)25)18-16-19(21(32)33)27-22(28-20(16)30-29-18)31-11-9-23(26,10-12-31)13-5-2-1-3-6-13/h1-8H,9-12,26H2,(H,32,33)(H,27,28,29,30)
InChIKeyCPKKSFDBUHPZNM-UHFFFAOYSA-N
MW483.36 g/mol
LogP4.48
Rot. Bonds4

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

6-(4-amino-4-phenylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxylic acid (PubChem CID 156805716) has the molecular formula C23H20Cl2N6O2 and a molecular weight of 483.36 g/mol. Its IUPAC name is 6-(4-amino-4-phenylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name6-(4-amino-4-phenylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxylic acid
PubChem CID156805716
Molecular FormulaC23H20Cl2N6O2
Molecular Weight483.36 g/mol
Exact Mass482.10
IUPAC Name6-(4-amino-4-phenylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxylic acid
SMILESNC1(c2ccccc2)CCN(c2nc(C(=O)O)c3c(-c4cccc(Cl)c4Cl)[nH]nc3n2)CC1
InChIInChI=1S/C23H20Cl2N6O2/c24-15-8-4-7-14(17(15)25)18-16-19(21(32)33)27-22(28-20(16)30-29-18)31-11-9-23(26,10-12-31)13-5-2-1-3-6-13/h1-8H,9-12,26H2,(H,32,33)(H,27,28,29,30)
InChIKeyCPKKSFDBUHPZNM-UHFFFAOYSA-N
XLogP4.48
TPSA121.02 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.36
LogP ≤ 54.48
H-Bond Donors ≤ 53
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-carboxylic acid?
The IUPAC name of 6-(4-amino-4-phenylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxylic acid (CID 156805716) is 6-(4-amino-4-phenylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 6-(4-amino-4-phenylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxylic acid?
The canonical SMILES for 6-(4-amino-4-phenylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxylic acid is NC1(c2ccccc2)CCN(c2nc(C(=O)O)c3c(-c4cccc(Cl)c4Cl)[nH]nc3n2)CC1.
What is the InChIKey of 6-(4-amino-4-phenylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxylic acid?
The InChIKey is CPKKSFDBUHPZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl2N6O2/c24-15-8-4-7-14(17(15)25)18-16-19(21(32)33)27-22(28-20(16)30-29-18)31-11-9-23(26,10-12-31)13-5-2-1-3-6-13/h1-8H,9-12,26H2,(H,32,33)(H,27,28,29,30).
What are the key properties of 6-(4-amino-4-phenylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxylic acid?
6-(4-amino-4-phenylpiperidin-1-yl)-3-(2,3-dichlorophenyl)-2H-pyrazolo[3,4-d]pyrimidine-4-carboxylic acid has a molecular weight of 483.36 g/mol, XLogP of 4.48, 4 rotatable bonds, 3 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-carboxylic acid is sourced from PubChem (CID 156805716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).