4-chloro-N-[2-[[3,6-dimethyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzamide

C23H23ClN6O — CID 42679070

IUPAC4-chloro-N-[2-[[3,6-dimethyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzamide
SMILESCc1nc(NCCNC(=O)c2ccc(Cl)cc2)c2c(C)nn(-c3ccccc3C)c2n1
InChIInChI=1S/C23H23ClN6O/c1-14-6-4-5-7-19(14)30-22-20(15(2)29-30)21(27-16(3)28-22)25-12-13-26-23(31)17-8-10-18(24)11-9-17/h4-11H,12-13H2,1-3H3,(H,26,31)(H,25,27,28)
InChIKeyPAXCFLGQNAGUKU-UHFFFAOYSA-N
MW434.93 g/mol
LogP4.24
Rot. Bonds6

About 4-chloro-N-[2-[[3,6-dimethyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzamide

4-chloro-N-[2-[[3,6-dimethyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzamide (PubChem CID 42679070) has the molecular formula C23H23ClN6O and a molecular weight of 434.93 g/mol. Its IUPAC name is 4-chloro-N-[2-[[3,6-dimethyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[[3,6-dimethyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzamide
PubChem CID42679070
Molecular FormulaC23H23ClN6O
Molecular Weight434.93 g/mol
Exact Mass434.16
IUPAC Name4-chloro-N-[2-[[3,6-dimethyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzamide
SMILESCc1nc(NCCNC(=O)c2ccc(Cl)cc2)c2c(C)nn(-c3ccccc3C)c2n1
InChIInChI=1S/C23H23ClN6O/c1-14-6-4-5-7-19(14)30-22-20(15(2)29-30)21(27-16(3)28-22)25-12-13-26-23(31)17-8-10-18(24)11-9-17/h4-11H,12-13H2,1-3H3,(H,26,31)(H,25,27,28)
InChIKeyPAXCFLGQNAGUKU-UHFFFAOYSA-N
XLogP4.24
TPSA84.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.93
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-chloro-N-[2-[[3,6-dimethyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[[3,6-dimethyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzamide?
The IUPAC name of 4-chloro-N-[2-[[3,6-dimethyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzamide (CID 42679070) is 4-chloro-N-[2-[[3,6-dimethyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-[[3,6-dimethyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-[[3,6-dimethyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzamide is Cc1nc(NCCNC(=O)c2ccc(Cl)cc2)c2c(C)nn(-c3ccccc3C)c2n1.
What is the InChIKey of 4-chloro-N-[2-[[3,6-dimethyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzamide?
The InChIKey is PAXCFLGQNAGUKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN6O/c1-14-6-4-5-7-19(14)30-22-20(15(2)29-30)21(27-16(3)28-22)25-12-13-26-23(31)17-8-10-18(24)11-9-17/h4-11H,12-13H2,1-3H3,(H,26,31)(H,25,27,28).
What are the key properties of 4-chloro-N-[2-[[3,6-dimethyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzamide?
4-chloro-N-[2-[[3,6-dimethyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzamide has a molecular weight of 434.93 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[[3,6-dimethyl-1-(2-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]benzamide is sourced from PubChem (CID 42679070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).