2-chloro-4-methyl-N-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzamide

C20H23ClN6O — CID 71235399

IUPAC2-chloro-4-methyl-N-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzamide
SMILESCc1ccc(C(=O)Nc2ncnc3c2cnn3CCN2CCCCC2)c(Cl)c1
InChIInChI=1S/C20H23ClN6O/c1-14-5-6-15(17(21)11-14)20(28)25-18-16-12-24-27(19(16)23-13-22-18)10-9-26-7-3-2-4-8-26/h5-6,11-13H,2-4,7-10H2,1H3,(H,22,23,25,28)
InChIKeyZTNOXQSJNAGNNG-UHFFFAOYSA-N
MW398.90 g/mol
LogP3.53
Rot. Bonds5

About 2-chloro-4-methyl-N-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzamide

2-chloro-4-methyl-N-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzamide (PubChem CID 71235399) has the molecular formula C20H23ClN6O and a molecular weight of 398.90 g/mol. Its IUPAC name is 2-chloro-4-methyl-N-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzamide.

Molecular Properties

Compound Name2-chloro-4-methyl-N-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzamide
PubChem CID71235399
Molecular FormulaC20H23ClN6O
Molecular Weight398.90 g/mol
Exact Mass398.16
IUPAC Name2-chloro-4-methyl-N-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzamide
SMILESCc1ccc(C(=O)Nc2ncnc3c2cnn3CCN2CCCCC2)c(Cl)c1
InChIInChI=1S/C20H23ClN6O/c1-14-5-6-15(17(21)11-14)20(28)25-18-16-12-24-27(19(16)23-13-22-18)10-9-26-7-3-2-4-8-26/h5-6,11-13H,2-4,7-10H2,1H3,(H,22,23,25,28)
InChIKeyZTNOXQSJNAGNNG-UHFFFAOYSA-N
XLogP3.53
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.90
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-methyl-N-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzamide?
The IUPAC name of 2-chloro-4-methyl-N-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzamide (CID 71235399) is 2-chloro-4-methyl-N-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzamide.
What is the SMILES notation for 2-chloro-4-methyl-N-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzamide?
The canonical SMILES for 2-chloro-4-methyl-N-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzamide is Cc1ccc(C(=O)Nc2ncnc3c2cnn3CCN2CCCCC2)c(Cl)c1.
What is the InChIKey of 2-chloro-4-methyl-N-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzamide?
The InChIKey is ZTNOXQSJNAGNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN6O/c1-14-5-6-15(17(21)11-14)20(28)25-18-16-12-24-27(19(16)23-13-22-18)10-9-26-7-3-2-4-8-26/h5-6,11-13H,2-4,7-10H2,1H3,(H,22,23,25,28).
What are the key properties of 2-chloro-4-methyl-N-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzamide?
2-chloro-4-methyl-N-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzamide has a molecular weight of 398.90 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-methyl-N-[1-(2-piperidin-1-ylethyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzamide is sourced from PubChem (CID 71235399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).